ChemSpider 2D Image | (2S,3S)-1-[N-(tert-butoxycarbonyl)glycyl-L-prolyl]aziridine-2,3-dicarboxylic acid | C16H23N3O8

(2S,3S)-1-[N-(tert-butoxycarbonyl)glycyl-L-prolyl]aziridine-2,3-dicarboxylic acid

  • Molecular FormulaC16H23N3O8
  • Average mass385.369 Da
  • Monoisotopic mass385.148529 Da
  • ChemSpider ID23270346

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(2S,3S)-1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-L-prolyl)-2,3-aziridindicarbonsäure [German] [ACD/IUPAC Name]
(2S,3S)-1-(N-{[(2-Methyl-2-propanyl)oxy]carbonyl}glycyl-L-prolyl)-2,3-aziridinedicarboxylic acid [ACD/IUPAC Name]
(2S,3S)-1-[N-(tert-butoxycarbonyl)glycyl-L-prolyl]aziridine-2,3-dicarboxylic acid
2,3-Aziridinedicarboxylic acid, 1-[[(2S)-1-[2-[[(1,1-dimethylethoxy)carbonyl]amino]acetyl]-2-pyrrolidinyl]carbonyl]-, (2S,3S)- [ACD/Index Name]
Acide (2S,3S)-1-(N-{[(2-méthyl-2-propanyl)oxy]carbonyl}glycyl-L-prolyl)-2,3-aziridinedicarboxylique [French] [ACD/IUPAC Name]
(2S,3S)-1-((S)-1-(2-(tert-butoxycarbonyl)acetyl)pyrrolidine-5-carbonyl)aziridine-2,3-dicarboxylic acid
CHEMBL382431
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL382431/

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.5±0.1 g/cm3
Boiling Point: 721.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 114.8±6.0 kJ/mol
Flash Point: 390.1±32.9 °C
Index of Refraction: 1.581
Molar Refractivity: 87.3±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: -0.34
ACD/LogD (pH 5.5): -4.81
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -5.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 153 Å2
Polarizability: 34.6±0.5 10-24cm3
Surface Tension: 72.0±3.0 dyne/cm
Molar Volume: 262.0±3.0 cm3

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