ChemSpider 2D Image | N-(4-Carbamimidoylbenzoyl)-beta-alanyl-L-alpha-aspartyl-L-valine | C20H27N5O7

N-(4-Carbamimidoylbenzoyl)-β-alanyl-L-α-aspartyl-L-valine

  • Molecular FormulaC20H27N5O7
  • Average mass449.458 Da
  • Monoisotopic mass449.191040 Da
  • ChemSpider ID23199946
  • defined stereocentres - 2 of 2 defined stereocentres


More details:






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

L-Valine, N-[4-(aminoiminomethyl)benzoyl]-β-alanyl-L-α-aspartyl- [ACD/Index Name]
N-(4-Carbamimidoylbenzoyl)-β-alanyl-L-α-asparagyl-L-valin [German] [ACD/IUPAC Name]
N-(4-Carbamimidoylbenzoyl)-β-alanyl-L-α-aspartyl-L-valine [ACD/IUPAC Name]
N-(4-Carbamimidoylbenzoyl)-β-alanyl-L-α-aspartyl-L-valine [French] [ACD/IUPAC Name]
2-{2-[3-(4-Carbamimidoyl-benzoylamino)-propionylamino]-3-carboxy-propionylamino}-3-methyl-butyric acid (Ro 43-5054)
CHEMBL117775
Ro-43-5054

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.627
Molar Refractivity: 110.8±0.5 cm3
#H bond acceptors: 12
#H bond donors: 8
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -0.09
ACD/LogD (pH 5.5): -3.91
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.11
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 212 Å2
Polarizability: 43.9±0.5 10-24cm3
Surface Tension: 59.9±7.0 dyne/cm
Molar Volume: 312.7±7.0 cm3

Click to predict properties on the Chemicalize site






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