ChemSpider 2D Image | [(3S)-4-[N-(4-Carbamimidoylbenzoyl)-4-ethyl-L-phenylalanyl]-3-(2-methoxy-2-oxoethyl)-2-oxo-1-piperazinyl]acetic acid | C28H33N5O7

[(3S)-4-[N-(4-Carbamimidoylbenzoyl)-4-ethyl-L-phenylalanyl]-3-(2-methoxy-2-oxoethyl)-2-oxo-1-piperazinyl]acetic acid

  • Molecular FormulaC28H33N5O7
  • Average mass551.591 Da
  • Monoisotopic mass551.237976 Da
  • ChemSpider ID8991816

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

[(3S)-4-[N-(4-Carbamimidoylbenzoyl)-4-ethyl-L-phenylalanyl]-3-(2-methoxy-2-oxoethyl)-2-oxo-1-piperazinyl]acetic acid [ACD/IUPAC Name]
[(3S)-4-[N-(4-Carbamimidoylbenzoyl)-4-ethyl-L-phenylalanyl]-3-(2-methoxy-2-oxoethyl)-2-oxo-1-piperazinyl]essigsäure [German] [ACD/IUPAC Name]
1,3-Piperazinediacetic acid, 4-[(2S)-2-[[4-[(Z)-aminoiminomethyl]benzoyl]amino]-3-(4-ethylphenyl)-1-oxopropyl]-2-oxo-, 3-methyl ester, (3S)- [ACD/Index Name]
Acide [(3S)-4-[N-(4-carbamimidoylbenzoyl)-4-éthyl-L-phénylalanyl]-3-(2-méthoxy-2-oxoéthyl)-2-oxo-1-pipérazinyl]acétique [French] [ACD/IUPAC Name]

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: 1.634
Molar Refractivity: 144.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 5
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 3
ACD/LogP: 1.91
ACD/LogD (pH 5.5): -1.29
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 183 Å2
Polarizability: 57.4±0.5 10-24cm3
Surface Tension: 56.6±7.0 dyne/cm
Molar Volume: 405.3±7.0 cm3

Click to predict properties on the Chemicalize site


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