ChemSpider 2D Image | 1-{[(2R)-2-Acetamido-2-carboxyethyl]sulfanyl}-2-amino-3-oxo-3H-phenoxazine-8-carboxylic acid | C18H15N3O7S

1-{[(2R)-2-Acetamido-2-carboxyethyl]sulfanyl}-2-amino-3-oxo-3H-phenoxazine-8-carboxylic acid

  • Molecular FormulaC18H15N3O7S
  • Average mass417.393 Da
  • Monoisotopic mass417.063080 Da
  • ChemSpider ID25055238

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

1-{[(2R)-2-Acetamido-2-carboxyethyl]sulfanyl}-2-amino-3-oxo-3H-phenoxazin-8-carbonsäure [German] [ACD/IUPAC Name]
1-{[(2R)-2-Acetamido-2-carboxyethyl]sulfanyl}-2-amino-3-oxo-3H-phenoxazine-8-carboxylic acid [ACD/IUPAC Name]
3H-Phenoxazine-8-carboxylic acid, 1-[[(2R)-2-(acetylamino)-2-carboxyethyl]thio]-2-amino-3-oxo- [ACD/Index Name]
Acide 1-{[(2R)-2-acétamido-2-carboxyéthyl]sulfanyl}-2-amino-3-oxo-3H-phénoxazine-8-carboxylique [French] [ACD/IUPAC Name]
1-{[(2R)-2-acetamido-2-carboxylatoethyl]sulfanyl}-2-amino-3-oxo-3H-phenoxazine-8-carboxylic acid
CHEMBL1224597
GRIXAZONE B
  • Miscellaneous

    • Chemical Class:

      A cysteine derivative that is the <stereo>S</stereo>-(2-amino-8-carboxy-3-oxo-3<element>H</element>-phenoxazin-1-yl) derivative of <element>N</element>-acetyl-<stereo>L</stereo>-cysteine. ChEBI CHEBI:73548
      A cysteine derivative that is the S-(2-amino-8-carboxy-3-oxo-3H-phenoxazin-1-yl) derivative of N-acetyl-L-cysteine. ChEBI CHEBI:73548

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

Density: 1.7±0.1 g/cm3
Boiling Point: 738.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.6 mmHg at 25°C
Enthalpy of Vaporization: 113.0±3.0 kJ/mol
Flash Point: 400.4±32.9 °C
Index of Refraction: 1.745
Molar Refractivity: 100.0±0.5 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.31
ACD/LogD (pH 5.5): -3.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -3.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 194 Å2
Polarizability: 39.6±0.5 10-24cm3
Surface Tension: 75.4±7.0 dyne/cm
Molar Volume: 246.7±7.0 cm3

Click to predict properties on the Chemicalize site


Advertisement