ChemSpider 2D Image | 5-[({[(2R)-2,3-Diamino-3-oxopropyl]sulfanyl}acetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid | C25H23N3O7S

5-[({[(2R)-2,3-Diamino-3-oxopropyl]sulfanyl}acetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid

  • Molecular FormulaC25H23N3O7S
  • Average mass509.531 Da
  • Monoisotopic mass509.125671 Da
  • ChemSpider ID25057375

  • defined stereocentres - 1 of 1 defined stereocentres

More details:

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

5-[({[(2R)-2,3-Diamino-3-oxopropyl]sulfanyl}acetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoesäure [German] [ACD/IUPAC Name]
5-[({[(2R)-2,3-Diamino-3-oxopropyl]sulfanyl}acetyl)amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)benzoic acid [ACD/IUPAC Name]
5-[2-(2-amino-2-carbamoyl-ethylsulfanyl)-acetylamino]-2-(3,6-dihydroxy-9,9a-dihydro-3H-xanthen-9-yl)-benzoic acid
Acide 5-[(2-{[(2R)-2,3-diamino-3-oxopropyl]sulfanyl}acétyl)amino]-2-(3,6-dihydroxy-9H-xanthén-9-yl)benzoïque [French] [ACD/IUPAC Name]
Benzoic acid, 5-[[2-[[(2R)-2,3-diamino-3-oxopropyl]thio]acetyl]amino]-2-(3,6-dihydroxy-9H-xanthen-9-yl)- [ACD/Index 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: 831.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.7±3.0 kJ/mol
Flash Point: 456.9±34.3 °C
Index of Refraction: 1.739
Molar Refractivity: 133.8±0.3 cm3
#H bond acceptors: 10
#H bond donors: 8
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 2.80
ACD/LogD (pH 5.5): 0.38
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.70
ACD/LogD (pH 7.4): -0.36
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 211 Å2
Polarizability: 53.0±0.5 10-24cm3
Surface Tension: 85.9±3.0 dyne/cm
Molar Volume: 332.1±3.0 cm3

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