ChemSpider 2D Image | Estatin A | C18H25N5O5

Estatin A

  • Molecular FormulaC18H25N5O5
  • Average mass391.422 Da
  • Monoisotopic mass391.185577 Da
  • ChemSpider ID58828168

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

106455-06-5 [RN]
2-Oxiranecarboxylic acid, 3-[[[(1S)-2-[[4-[(aminoiminomethyl)amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]- [ACD/Index Name]
3-({(2S)-1-[(4-Carbamimidamidobutyl)amino]-1-oxo-3-phenyl-2-propanyl}carbamoyl)-2-oxirancarbonsäure [German] [ACD/IUPAC Name]
3-({(2S)-1-[(4-Carbamimidamidobutyl)amino]-1-oxo-3-phenyl-2-propanyl}carbamoyl)-2-oxiranecarboxylic acid [ACD/IUPAC Name]
Acide 3-({(2S)-1-[(4-carbamimidamidobutyl)amino]-1-oxo-3-phényl-2-propanyl}carbamoyl)-2-oxiranecarboxylique [French] [ACD/IUPAC Name]
Estatin A
Oxiranecarboxylic acid, 3-[[[(1S)-2-[[4-[(aminoiminomethyl)amino]butyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]carbonyl]-

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

03VDV3X53E [DBID]
UNII:03VDV3X53E [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.652
Molar Refractivity: 98.2±0.5 cm3
#H bond acceptors: 10
#H bond donors: 7
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 2
ACD/LogP: -1.03
ACD/LogD (pH 5.5): -3.57
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.57
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 170 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 62.6±7.0 dyne/cm
Molar Volume: 268.5±7.0 cm3

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