(2S)-3-(1H-indol-3-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]propanoic acid

• ChemBase ID: 517299
• Molecular Formular: C18H19N3O3S
• Molecular Mass: 357.42676
• Monoisotopic Mass: 357.11471248
• SMILES: c1(c[nH]c2c1cccc2)C[C@@H](C(=O)O)NC(=O)CCc1c(ncs1)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2)CCc1scnc1C
• InChI: InChI=1S/C18H19N3O3S/c1-11-16(25-10-20-11)6-7-17(22)21-15(18(23)24)8-12-9-19-14-5-3-2-4-13(12)14/h2-5,9-10,15,19H,6-8H2,1H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: YZEFIFQUSZVWBG-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-[3-(4-methyl-1,3-thiazol-5-yl)propanamido]propanoic acid
• Synonyms: N-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]-L-tryptophan

CALCULATED PROPERTIES

JChem

• Acid pKa: 4.3199105
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.9735123
• LogD (pH = 7.4): -0.7644985
• Log P: 2.0820975
• Molar Refractivity: 94.7075 cm^3
• Polarizability: 37.43103 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: 1.51
• LOG S: -3.09
• Polar Surface Area: 95.08 Å^2
• Rotatable Bonds: 7