ChemSpider 2D Image | (4S)-2-{Carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid | C16H20N2O5S

(4S)-2-{Carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid

  • Molecular FormulaC16H20N2O5S
  • Average mass352.405 Da
  • Monoisotopic mass352.109283 Da
  • ChemSpider ID27524837

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(4S)-2-{Carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidin-4-carbonsäure [German] [ACD/IUPAC Name]
(4S)-2-{Carboxy[(phenylacetyl)amino]methyl}-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid [ACD/IUPAC Name]
2-Thiazolidineacetic acid, 4-carboxy-5,5-dimethyl-α-[(2-phenylacetyl)amino]-, (4S)- [ACD/Index Name]
Acide (4S)-2-{carboxy[(2-phénylacétyl)amino]méthyl}-5,5-diméthyl-1,3-thiazolidine-4-carboxylique [French] [ACD/IUPAC Name]
(4S)-2-[2-hydroxy-2-oxo-1-[(2-phenylacetyl)amino]ethyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid
(4S)-2-[carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-1,3-thiazolidine-4-carboxylic acid
(4S)-2-[carboxy-[(2-phenylacetyl)amino]methyl]-5,5-dimethyl-thiazolidine-4-carboxylic acid
(4S)-2-[Carboxy[(phenylacetyl)amino]methyl]-5,5-dimethylthiazolidine-4-carboxylic Acid
(4S)-2-[Carboxy[(phenylacetyl)amino]methyl]-5,5-dimethylthiazolidine-4-carboxylic Acid (Penicilloic Acids of Benzylpenicillin)

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

Density: 1.3±0.1 g/cm3
Boiling Point: 687.1±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 105.8±3.0 kJ/mol
Flash Point: 369.3±31.5 °C
Index of Refraction: 1.587
Molar Refractivity: 88.9±0.3 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 0
ACD/LogP: 1.95
ACD/LogD (pH 5.5): -2.28
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -2.39
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 141 Å2
Polarizability: 35.3±0.5 10-24cm3
Surface Tension: 55.7±3.0 dyne/cm
Molar Volume: 264.8±3.0 cm3

Click to predict properties on the Chemicalize site


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