ChemSpider 2D Image | (S)-[(R)-2-(4-Benzyloxy-3-Methoxy-Phenyl)-2-(4-Carbamimidoyl-Phenylamino)-Acetylamino]-Phenyl-Acetic Acid | C31H30N4O5

(S)-[(R)-2-(4-Benzyloxy-3-Methoxy-Phenyl)-2-(4-Carbamimidoyl-Phenylamino)-Acetylamino]-Phenyl-Acetic Acid

  • Molecular FormulaC31H30N4O5
  • Average mass538.594 Da
  • Monoisotopic mass538.221619 Da
  • ChemSpider ID4449870
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

(2S)-({(2R)-2-[4-(Benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetyl}amino)(phenyl)acetic acid [ACD/IUPAC Name]
(2S)-({(2R)-2-[4-(Benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetyl}amino)(phenyl)essigsäure [German] [ACD/IUPAC Name]
(2S)-({(2R)-2-[4-(benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetyl}amino)(phenyl)ethanoic acid
(S)-[(R)-2-(4-Benzyloxy-3-Methoxy-Phenyl)-2-(4-Carbamimidoyl-Phenylamino)-Acetylamino]-Phenyl-Acetic Acid
Acide (2S)-({(2R)-2-[4-(benzyloxy)-3-méthoxyphényl]-2-[(4-carbamimidoylphényl)amino]acétyl}amino)(phényl)acétique [French] [ACD/IUPAC Name]
Benzeneacetic acid, α-[[(2R)-2-[[4-(aminoiminomethyl)phenyl]amino]-2-[3-methoxy-4-(phenylmethoxy)phenyl]acetyl]amino]-, (αS)- [ACD/Index Name]
[(R)-2-(4-Benzyloxy-3-methoxy-phenyl)-2-(4-carbamimidoyl-phenylamino)-acetylamino]-(S)-phenyl-acetic acid
413

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.628
Molar Refractivity: 150.3±0.5 cm3
#H bond acceptors: 9
#H bond donors: 6
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: 3.76
ACD/LogD (pH 5.5): 1.31
ACD/BCF (pH 5.5): 1.47
ACD/KOC (pH 5.5): 8.96
ACD/LogD (pH 7.4): 1.31
ACD/BCF (pH 7.4): 1.47
ACD/KOC (pH 7.4): 8.92
Polar Surface Area: 147 Å2
Polarizability: 59.6±0.5 10-24cm3
Surface Tension: 51.3±7.0 dyne/cm
Molar Volume: 423.7±7.0 cm3

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