ChemSpider 2D Image | N-[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine | C16H18N2O4S

N-[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine

  • Molecular FormulaC16H18N2O4S
  • Average mass334.390 Da
  • Monoisotopic mass334.098724 Da
  • ChemSpider ID26331839

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

D-Valine, 3-mercapto-N-[(E)-[5-oxo-2-(phenylmethyl)-4(5H)-oxazolylidene]methyl]- [ACD/Index Name]
N-[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-yliden)methyl]-3-sulfanyl-D-valin [German] [ACD/IUPAC Name]
N-[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine [ACD/IUPAC Name]
N-[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidène)méthyl]-3-sulfanyl-D-valine [French] [ACD/IUPAC Name]
3264-88-8 [RN]
Benzylpenicillenic acid
N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine

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

42406 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 482.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.3 mmHg at 25°C
Enthalpy of Vaporization: 78.8±3.0 kJ/mol
Flash Point: 245.9±31.5 °C
Index of Refraction: 1.618
Molar Refractivity: 88.7±0.5 cm3
#H bond acceptors: 6
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.94
ACD/BCF (pH 5.5): 1.10
ACD/KOC (pH 5.5): 11.20
ACD/LogD (pH 7.4): -0.62
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 127 Å2
Polarizability: 35.2±0.5 10-24cm3
Surface Tension: 48.1±7.0 dyne/cm
Molar Volume: 253.2±7.0 cm3

Click to predict properties on the Chemicalize site


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