ChemSpider 2D Image | (2S)-1,4-Cyclohexadien-1-yl{[(1-{N-[(4-methylphenyl)sulfonyl]-L-valyl}-4-piperidinyl)carbonyl]amino}acetic acid | C26H35N3O6S

(2S)-1,4-Cyclohexadien-1-yl{[(1-{N-[(4-methylphenyl)sulfonyl]-L-valyl}-4-piperidinyl)carbonyl]amino}acetic acid

  • Molecular FormulaC26H35N3O6S
  • Average mass517.638 Da
  • Monoisotopic mass517.224670 Da
  • ChemSpider ID17465757

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(2S)-1,4-Cyclohexadien-1-yl{[(1-{N-[(4-methylphenyl)sulfonyl]-L-valyl}-4-piperidinyl)carbonyl]amino}acetic acid [ACD/IUPAC Name]
(2S)-1,4-Cyclohexadien-1-yl{[(1-{N-[(4-methylphenyl)sulfonyl]-L-valyl}-4-piperidinyl)carbonyl]amino}essigsäure [German] [ACD/IUPAC Name]
1,4-Cyclohexadiene-1-acetic acid, α-[[[1-[(2S)-3-methyl-2-[[(4-methylphenyl)sulfonyl]amino]-1-oxobutyl]-4-piperidinyl]carbonyl]amino]-, (αS)- [ACD/Index Name]
Acide (2S)-1,4-cyclohexadién-1-yl{[(1-{N-[(4-méthylphényl)sulfonyl]-L-valyl}-4-pipéridinyl)carbonyl]amino}acétique [French] [ACD/IUPAC Name]
(2S)-2-cyclohexa-1,4-dien-1-yl-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanoyl]piperidine-4-carbonyl]amino]acetic acid
(S)-2-(cyclohexa-1,4-dien-1-yl)-2-(1-((S)-3-methyl-2-(4-methylphenylsulfonamido)butanoyl)piperidine-4-carboxamido)acetic acid
956920-41-5 [RN]

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

    Density: 1.3±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.587
    Molar Refractivity: 136.7±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 9
    #Rule of 5 Violations: 1
    ACD/LogP: 3.35
    ACD/LogD (pH 5.5): 0.15
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 2.45
    ACD/LogD (pH 7.4): -1.13
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 141 Å2
    Polarizability: 54.2±0.5 10-24cm3
    Surface Tension: 54.1±3.0 dyne/cm
    Molar Volume: 406.6±3.0 cm3

    Click to predict properties on the Chemicalize site


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