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Search term: VVPLZIBCVXZTPQ-PMACEKPBSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (2S)-3-(4-Biphenylyl)-2-{[(2S)-2-cyclopentyl-2-sulfanylacetyl]amino}propanoic acid | C22H25NO3S

(2S)-3-(4-Biphenylyl)-2-{[(2S)-2-cyclopentyl-2-sulfanylacetyl]amino}propanoic acid

  • Molecular FormulaC22H25NO3S
  • Average mass383.504 Da
  • Monoisotopic mass383.155518 Da
  • ChemSpider ID23322557

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-3-(4-Biphenylyl)-2-{[(2S)-2-cyclopentyl-2-sulfanylacetyl]amino}propanoic acid [ACD/IUPAC Name]
(2S)-3-(4-Biphenylyl)-2-{[(2S)-2-cyclopentyl-2-sulfanylacetyl]amino}propansäure [German] [ACD/IUPAC Name]
(2S)-3-(biphenyl-4-yl)-2-{[(2S)-2-cyclopentyl-2-sulfanylacetyl]amino}propanoic acid (non-preferred name)
Acide (2S)-3-(4-biphénylyl)-2-{[(2S)-2-cyclopentyl-2-sulfanylacétyl]amino}propanoïque [French] [ACD/IUPAC Name]
(S)-3-biphenyl-4-yl-2-((S)-2-cyclopentyl-2-mercapto-acetylamino)-propionic acid
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL404117/

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

Density: 1.2±0.1 g/cm3
Boiling Point: 632.2±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.0 mmHg at 25°C
Enthalpy of Vaporization: 98.2±3.0 kJ/mol
Flash Point: 336.1±31.5 °C
Index of Refraction: 1.604
Molar Refractivity: 108.3±0.3 cm3
#H bond acceptors: 4
#H bond donors: 2
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 1
ACD/LogP: 5.11
ACD/LogD (pH 5.5): 2.33
ACD/BCF (pH 5.5): 9.40
ACD/KOC (pH 5.5): 36.95
ACD/LogD (pH 7.4): 1.02
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.81
Polar Surface Area: 105 Å2
Polarizability: 42.9±0.5 10-24cm3
Surface Tension: 53.0±3.0 dyne/cm
Molar Volume: 314.8±3.0 cm3

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