ChemSpider 2D Image | (2S)-2-[(1S,2R)-1-Carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-3-methyl-2H-pyrrole-5-carboxylic acid | C17H25N3O6S

(2S)-2-[(1S,2R)-1-Carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-3-methyl-2H-pyrrole-5-carboxylic acid

  • Molecular FormulaC17H25N3O6S
  • Average mass399.462 Da
  • Monoisotopic mass399.146393 Da
  • ChemSpider ID35033442

  • defined stereocentres - 5 of 5 defined stereocentres

More details:

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

(2S)-2-[(1S,2R)-1-Carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-3-methyl-2H-pyrrol-5-carbonsäure [German] [ACD/IUPAC Name]
(2S)-2-[(1S,2R)-1-Carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(dimethylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-3-methyl-2H-pyrrole-5-carboxylic acid [ACD/IUPAC Name]
(2s)-2-[(1s,2r)-1-Carboxy-2-Hydroxypropyl]-4-{[(3s,5s)-5-(Dimethylcarbamoyl)pyrrolidin-3-Yl]sulfanyl}-3-Methyl-2h-Pyrrole-5-Carboxylic Acid
2H-Pyrrole-2-acetic acid, 5-carboxy-4-[[(3S,5S)-5-[(dimethylamino)carbonyl]-3-pyrrolidinyl]thio]-α-[(1R)-1-hydroxyethyl]-3-methyl-, (αS,2S)- [ACD/Index Name]
Acide (2S)-2-[(1S,2R)-1-carboxy-2-hydroxypropyl]-4-{[(3S,5S)-5-(diméthylcarbamoyl)-3-pyrrolidinyl]sulfanyl}-3-méthyl-2H-pyrrole-5-carboxylique [French] [ACD/IUPAC Name]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 696.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.0 mmHg at 25°C
Enthalpy of Vaporization: 116.6±6.0 kJ/mol
Flash Point: 374.8±34.3 °C
Index of Refraction: 1.665
Molar Refractivity: 98.0±0.5 cm3
#H bond acceptors: 9
#H bond donors: 4
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 0
ACD/LogP: -2.44
ACD/LogD (pH 5.5): -3.99
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -4.86
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 165 Å2
Polarizability: 38.9±0.5 10-24cm3
Surface Tension: 57.8±7.0 dyne/cm
Molar Volume: 264.1±7.0 cm3

Click to predict properties on the Chemicalize site


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