ChemSpider 2D Image | 3-(4-{[6-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoyl]oxy}phenyl)propanoic acid | C25H35N3O6S

3-(4-{[6-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoyl]oxy}phenyl)propanoic acid

  • Molecular FormulaC25H35N3O6S
  • Average mass505.627 Da
  • Monoisotopic mass505.224670 Da
  • ChemSpider ID23976461

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

3-(4-{[6-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoyl]oxy}phenyl)propanoic acid [ACD/IUPAC Name]
3-(4-{[6-({5-[(3aS,4S,6aR)-2-Oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoyl]oxy}phenyl)propansäure [German] [ACD/IUPAC Name]
83592-10-3 [RN]
Acide 3-(4-{[6-({5-[(3aS,4S,6aR)-2-oxohexahydro-1H-thiéno[3,4-d]imidazol-4-yl]pentanoyl}amino)hexanoyl]oxy}phényl)propanoïque [French] [ACD/IUPAC Name]
Benzenepropanoic acid, 4-[[6-[[5-[(3aS,4S,6aR)-hexahydro-2-oxo-1H-thieno[3,4-d]imidazol-4-yl]-1-oxopentyl]amino]-1-oxohexyl]oxy]- [ACD/Index Name]
3-(4-((6-(5-((3AS,4S,6aR)-2-oxohexahydro-1H-thieno[3,4-d]imidazol-4-yl)pentanamido)hexanoyl)oxy)phenyl)propanoic acid
3-(4-(N-Biotinoyl-6-aminocaproyloxy)phenyl)propionic Acid
3-[4-[6-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]hexanoyloxy]phenyl]propanoic acid

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

    Density: 1.2±0.1 g/cm3
    Boiling Point: 826.8±65.0 °C at 760 mmHg
    Vapour Pressure: 0.0±3.2 mmHg at 25°C
    Enthalpy of Vaporization: 126.0±3.0 kJ/mol
    Flash Point: 453.8±34.3 °C
    Index of Refraction: 1.557
    Molar Refractivity: 132.8±0.3 cm3
    #H bond acceptors: 9
    #H bond donors: 4
    #Freely Rotating Bonds: 16
    #Rule of 5 Violations: 1
    ACD/LogP: 1.37
    ACD/LogD (pH 5.5): 2.14
    ACD/BCF (pH 5.5): 14.83
    ACD/KOC (pH 5.5): 129.97
    ACD/LogD (pH 7.4): 0.34
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 2.04
    Polar Surface Area: 159 Å2
    Polarizability: 52.6±0.5 10-24cm3
    Surface Tension: 49.3±3.0 dyne/cm
    Molar Volume: 412.5±3.0 cm3

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