![L-Ornithinamid, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI) H335, H319, H315, H302](http://cdn.globalso.com/nvchem/style/global/img/demo/page_banner.jpg)
![L-Ornithinamid, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI) H335, H319, H315, H302 Featured Image](https://cdn.globalso.com/nvchem/L-Ornithinamide.jpg)
L-Ornithinamid, L-valyl-N5-(aminocarbonyl)-N-[4-(hydroxymethyl)phenyl]- (9CI, ACI) H335, H319, H315, H302
| Schlëssel kierperlech Eegeschaften | Wäert | Zoustand |
| Molekulare Gewiicht | 379,45 | - |
| Kachpunkt (virausgesot) | 715,0±60,0 °C | Press: 760 Torr |
| Dicht (virausgesot) | 1,243 ± 0,06 g/cm3 | Temperatur: 20 °C; Press: 760 Torr |
| pKa (virausgesot) | 13,75±0,46 | Déi meescht sauer Temperatur: 25 °C |
Canonical SMILES O=C(N)NCCCC(NC(=O)C(N)C(C)C)C(=O)NC1=CC=C(C=C1)CO
Isomeresch SMILES [C@@H](NC([C@H](C(C)C)N)=O)(C(NC1=CC=C(CO)C=C1)=O)CCCNC(N) = O
InChI
InChI=1S/C18H29N5O4/c1-11(2)15(19)17(26)23-14(4-3-9-21-18(20)27)16(25)22-13-7-5- 12(10-24)6-8-13/h5-8,11,14-15,24H,3-4,9-10,19H2,1-2H3,(H,22,25)(H,23) ,26)(H3,20,21,27)/t14-,15-/m0/s1
InChI Schlëssel
VEGGTWZUZGZKHY-GJZGRUSLSA-N
4 Aner Nimm fir dës Substanz
L-Valyl-N5-(aminocarbonyl)-N-[4-(Hydroxymethyl)phenyl]-L-ornithinamid (ACI); 1: PN: WO2023061224 SÄIT: 34 behaapt Rei; Valine-Citrulline-p- Aminobenzylcarbamat; Vc-PAB
| Eegeschafte verfügbar |
| Biologesch |
| Chemesch |
| Dicht |
| Lipinski |
| Struktur Zesummenhang |
| Thermesch |
Biologesch
| Immobilie | Wäert | Zoustand | Quell |
| Biokonzentratiounsfaktor | 1.0 | pH 1; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 2; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 3; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 4; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 5; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 6; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 7; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 8; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 9; Temperatur: 25 °C | (1) ACD |
| Biokonzentratiounsfaktor | 1.0 | pH 10; Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Chemesch
| Immobilie | Wäert | Zoustand | Quell |
| Koc | 1.0 | pH 1; Temperatur: 25 °C | (1) ACD |
| Koc | 1.0 | pH 2; Temperatur: 25 °C | (1) ACD |
| Koc | 1.0 | pH 3; Temperatur: 25 °C | (1) ACD |
| Koc | 1.0 | pH 4; Temperatur: 25 °C | (1) ACD |
| Koc | 1.0 | pH 5; Temperatur: 25 °C | (1) ACD |
| Koc | 1.0 | pH 6; Temperatur: 25 °C | (1) ACD |
| Koc | 1.0 | pH 7; Temperatur: 25 °C | (1) ACD |
| Koc | 6.00 | pH 8; Temperatur: 25 °C | (1) ACD |
| Koc | 13.2 | pH 9; Temperatur: 25 °C | (1) ACD |
| Koc | 15.0 | pH 10; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| log D | -3.53 | pH 1; Temperatur: 25 °C | (1) ACD |
| log D | -3.46 | pH 2; Temperatur: 25 °C | (1) ACD |
| log D | -3.45 | pH 3; Temperatur: 25 °C | (1) ACD |
| log D | -3.42 | pH 4; Temperatur: 25 °C | (1) ACD |
| log D | -3.20 | pH 5; Temperatur: 25 °C | (1) ACD |
| log D | -2.50 | pH 6; Temperatur: 25 °C | (1) ACD |
| log D | -1.57 | pH 7; Temperatur: 25 °C | (1) ACD |
| log D | -0,76 | pH 8; Temperatur: 25 °C | (1) ACD |
| log D | -0,42 | pH 9; Temperatur: 25 °C | (1) ACD |
| log D | -0,36 | pH 10; Temperatur: 25 °C | (1) ACD |
| logP | -0,354±0,602 | Temperatur: 25 °C | (1) ACD |
| Mass Intrinsesch Solubilitéit | 1,6 g/l | Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1000 g/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1000 g/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1000 g/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1000 g/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1000 g/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 220 g/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 26 g/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 4,2 g/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,9 g/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,6 g/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Mass Solubilitéit | 1,6 g/l | Ongebuffert Waasser pH 9,89; Temperatur: 25 °C | (1) ACD |
| Molar Intrinsesch Solubilitéit | 4,2 x 10-3 mol/l | Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,64 mol/l | pH 1; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,64 mol/l | pH 2; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,64 mol/l | pH 3; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,64 mol/l | pH 4; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 2,64 mol/l | pH 5; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,59 mol/l | pH 6; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,069 mol/l | pH 7; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 0,011 mol/l | pH 8; Temperatur: 25 °C | (1) ACD |
| Immobilie | Wäert | Zoustand | Quell |
| Molar Solubilitéit | 4,9 x 10-3 mol/l | pH 9; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,3 x 10-3 mol/l | pH 10; Temperatur: 25 °C | (1) ACD |
| Molar Solubilitéit | 4,3 x 10-3 mol/l | Ongebuffert Waasser pH 9,89; Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 379,45 | ||
| pKa | 13,75±0,46 | Déi meescht sauer Temperatur: 25 °C | (1) ACD |
| pKa | 8,19 ± 0,33 | Déi meescht Basistemperatur: 25 °C | (1) ACD |
| Damp Drock | 1,86 x 10-21 Torr | Temperatur: 25 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Dicht
| Immobilie | Wäert | Zoustand | Quell |
| Dicht | 1,243 ± 0,06 g/cm3 | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
| Molar Volumen | 305,2 ± 3,0 cm3/mol | Temperatur: 20 °C; Press: 760 Torr | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Lipinski
| Immobilie | Wäert | Zoustand | Quell |
| Fräi rotéierbar Obligatiounen | 12 | (1) ACD | |
| H Akzepter | 9 | (1) ACD | |
| H Donateuren | 8 | (1) ACD | |
| H Donateur / Akzeptanz Zomm | 17 | (1) ACD | |
| logP | -0,354±0,602 | Temperatur: 25 °C | (1) ACD |
| Molekulare Gewiicht | 379,45 |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Struktur Zesummenhang
| Immobilie | Wäert | Zoustand | Quell |
| Polar Fläch Beräich | 160 A2 | (1) ACD | |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Thermesch
| Immobilie | Wäert | Zoustand | Quell |
| Kachpunkt | 715,0±60,0 °C | Press: 760 Torr | (1) ACD |
| Enthalpie vun der Verdampfung | 109,72 ± 3,0 kJ/mol | Press: 760 Torr | (1) ACD |
| Flash Point | 386,2±32,9 °C | (1) ACD |
(1) Berechent mat Advanced Chemistry Development (ACD/Labs) Software V11.02 (© 1994-2023 ACD/Labs)
Spektrum verfügbar
1H NMR
13C NMR
| Code | Gefor Ausso | Quell |
| H335 | Kann Atmungsirritatioun verursaachen | European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified Classification and Labeling - Most common notifications, European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified classification and labelling - most serious notifications |
| H319 | Verursacht sérieux Auge Reizung | European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified Classification and Labeling - Most common notifications, European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified classification and labelling - most serious notifications |
| H315 | Verursacht Hautirritatiounen | European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified Classification and Labeling - Most common notifications, European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified classification and labelling - most serious notifications |
| H302 | Schiedlech beim Schlucken | European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified Classification and Labeling - Most common notifications, European Chemical Agency (ECHA) Classification & Labeling Inventory - Notified classification and labelling - most serious notifications |
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