ChemSpider 2D Image | (2S)-2-{[(1-{N-[(4-Methylphenyl)sulfonyl]-L-isoleucyl}-4-piperidinyl)carbonyl]amino}heptanoic acid | C26H41N3O6S

(2S)-2-{[(1-{N-[(4-Methylphenyl)sulfonyl]-L-isoleucyl}-4-piperidinyl)carbonyl]amino}heptanoic acid

  • Molecular FormulaC26H41N3O6S
  • Average mass523.685 Da
  • Monoisotopic mass523.271606 Da
  • ChemSpider ID17466185

  • defined stereocentres - 2 of 3 defined stereocentres

More details:

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

(2S)-2-{[(1-{N-[(4-Methylphenyl)sulfonyl]-L-isoleucyl}-4-piperidinyl)carbonyl]amino}heptanoic acid [ACD/IUPAC Name]
(2S)-2-{[(1-{N-[(4-Methylphenyl)sulfonyl]-L-isoleucyl}-4-piperidinyl)carbonyl]amino}heptansäure [German] [ACD/IUPAC Name]
Acide (2S)-2-{[(1-{N-[(4-méthylphényl)sulfonyl]-L-isoleucyl}-4-pipéridinyl)carbonyl]amino}heptanoïque [French] [ACD/IUPAC Name]
Heptanoic acid, 2-[[[1-[(2S)-3-methyl-2-[[(4-methylphenyl)sulfonyl]amino]-1-oxopentyl]-4-piperidinyl]carbonyl]amino]-, (2S)- [ACD/Index Name]
(2S)-2-(1-((2S)-3-methyl-2-(4-methylphenylsulfonamido)pentanoyl)piperidine-4-carboxamido)heptanoic acid
(2S)-2-[[1-[(2S)-3-methyl-2-[(4-methylphenyl)sulfonylamino]pentanoyl]piperidine-4-carbonyl]amino]heptanoic acid
956974-71-3 [RN]
MolPort-002-523-723
STOCK1N-49086

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

    Density: 1.2±0.1 g/cm3
    Boiling Point:
    Vapour Pressure:
    Enthalpy of Vaporization:
    Flash Point:
    Index of Refraction: 1.544
    Molar Refractivity: 139.1±0.4 cm3
    #H bond acceptors: 9
    #H bond donors: 3
    #Freely Rotating Bonds: 13
    #Rule of 5 Violations: 1
    ACD/LogP: 4.17
    ACD/LogD (pH 5.5): 1.75
    ACD/BCF (pH 5.5): 4.03
    ACD/KOC (pH 5.5): 24.41
    ACD/LogD (pH 7.4): 0.27
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 141 Å2
    Polarizability: 55.1±0.5 10-24cm3
    Surface Tension: 48.0±3.0 dyne/cm
    Molar Volume: 440.9±3.0 cm3

    Click to predict properties on the Chemicalize site


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