ChemSpider 2D Image | (2S)-3-{[(1R)-1-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl}-2-(3-carbamimidamidophenyl)propanoic acid | C31H38N5O7P

(2S)-3-{[(1R)-1-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl}-2-(3-carbamimidamidophenyl)propanoic acid

  • Molecular FormulaC31H38N5O7P
  • Average mass623.636 Da
  • Monoisotopic mass623.250854 Da
  • ChemSpider ID25057556

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(2s)-2-(3-{[amino(Imino)methyl]amino}phenyl)-3-[(R)-[(1r)-1-({n-[(Benzyloxy)carbonyl]-L-Phenylalanyl}amino)-2-Methylpropyl](Hydroxy)phosphoryl]propanoic Acid
(2S)-3-{[(1R)-1-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl}-2-(3-carbamimidamidophenyl)propanoic acid [ACD/IUPAC Name]
(2S)-3-{[(1R)-1-({N-[(Benzyloxy)carbonyl]-L-phenylalanyl}amino)-2-methylpropyl](hydroxy)phosphoryl}-2-(3-carbamimidamidophenyl)propansäure [German] [ACD/IUPAC Name]
Acide (2S)-3-{[(1R)-1-({N-[(benzyloxy)carbonyl]-L-phénylalanyl}amino)-2-méthylpropyl](hydroxy)phosphoryl}-2-(3-carbamimidamidophényl)propanoïque [French] [ACD/IUPAC Name]
Benzeneacetic acid, 3-[[(Z)-aminoiminomethyl]amino]-α-[[hydroxy[(1R)-2-methyl-1-[[(2S)-1-oxo-3-phenyl-2-[[(phenylmethoxy)carbonyl]amino]propyl]amino]propyl]phosphinyl]methyl]-, (αS)- [ACD/Index Name]
33Z

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 163.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 16
#Rule of 5 Violations: 3
ACD/LogP: 3.76
ACD/LogD (pH 5.5): -0.44
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -0.54
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 214 Å2
Polarizability: 64.9±0.5 10-24cm3
Surface Tension: 57.5±7.0 dyne/cm
Molar Volume: 461.6±7.0 cm3

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