(2S)-3-(1H-indol-3-yl)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]propanoic acid

• ChemBase ID: 382719
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(nc(sc1)CCC)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: CCCc1scc(n1)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C18H19N3O3S/c1-2-5-16-20-15(10-25-16)17(22)21-14(18(23)24)8-11-9-19-13-7-4-3-6-12(11)13/h3-4,6-7,9-10,14,19H,2,5,8H2,1H3,(H,21,22)(H,23,24)/t14-/m0/s1
• InChIKey: AUTPLYGCBYHUMI-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[(2-propyl-1,3-thiazol-4-yl)formamido]propanoic acid
• Synonyms: N-[(2-propyl-1,3-thiazol-4-yl)carbonyl]-L-tryptophan

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.991307
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.6441929
• LogD (pH = 7.4): -0.0019324409
• Log P: 3.1622105
• Molar Refractivity: 94.8221 cm^3
• Polarizability: 37.23478 Å^3
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.21
• LOG S: -3.69
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7