(2S)-3-(1H-indol-3-yl)-2-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)propanoic acid

• ChemBase ID: 647200
• Molecular Formular: C20H18N4O3
• Molecular Mass: 362.38192
• Monoisotopic Mass: 362.13789046
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• Canonical SMILES: Cc1ccc2n(c1)cc(n2)C(=O)N[C@H](C(=O)O)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H18N4O3/c1-12-6-7-18-22-17(11-24(18)10-12)19(25)23-16(20(26)27)8-13-9-21-15-5-3-2-4-14(13)15/h2-7,9-11,16,21H,8H2,1H3,(H,23,25)(H,26,27)/t16-/m0/s1
• InChIKey: DIGJZGBSCPSKEB-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(1H-indol-3-yl)-2-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)propanoic acid
• IUPAC Traditional name: (2S)-3-(1H-indol-3-yl)-2-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)propanoic acid
• Synonyms: N-[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-L-tryptophan

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.2819374
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.7360143
• LogD (pH = 7.4): -0.7637528
• Log P: 1.7650148
• Molar Refractivity: 100.8647 cm^3
• Polarizability: 38.718357 Å^3
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: 2.27
• LOG S: -4.89
• Polar Surface Area: 99.49 Å^2
• Rotatable Bonds: 5