ChemSpider 2D Image | (2S)-2-{[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate | C16H17N2O4S

(2S)-2-{[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate

  • Molecular FormulaC16H17N2O4S
  • Average mass333.383 Da
  • Monoisotopic mass333.091461 Da
  • ChemSpider ID26331976

  • Charge - Charge

    defined stereocentres - 1 of 1 defined stereocentres

More details:

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

(2S)-2-{[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-yliden)methyl]amino}-3-methyl-3-sulfanylbutanoat [German] [ACD/IUPAC Name]
(2S)-2-{[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate [ACD/IUPAC Name]
(2S)-2-{[(E)-(2-Benzyl-5-oxo-1,3-oxazol-4(5H)-ylidène)méthyl]amino}-3-méthyl-3-sulfanylbutanoate [French] [ACD/IUPAC Name]
D-Valine, 3-mercapto-N-[(E)-[5-oxo-2-(phenylmethyl)-4(5H)-oxazolylidene]methyl]-, ion(1-) [ACD/Index Name]
(2S)-2-{[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]amino}-3-methyl-3-sulfanylbutanoate
benzylpenicillenate
benzylpenicillenic acid anion
N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valinate
N-[(2-benzyl-5-oxo-1,3-oxazol-4(5H)-ylidene)methyl]-3-sulfanyl-D-valine anion
penicillenate

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

Density:
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:
Molar Refractivity:
#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: 130 Å2
Polarizability:
Surface Tension:
Molar Volume:

Click to predict properties on the Chemicalize site


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