2-[(2S)-2-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)-3-phenylpropanamido]acetic acid

• ChemBase ID: 550711
• Molecular Formular: C20H20N4O4
• Molecular Mass: 380.3972
• Monoisotopic Mass: 380.14845514
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N[C@H](C(=O)NCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CNC(=O)[C@@H](NC(=O)c1cn2c(n1)ccc(c2)C)Cc1ccccc1
• InChI: InChI=1S/C20H20N4O4/c1-13-7-8-17-22-16(12-24(17)11-13)20(28)23-15(19(27)21-10-18(25)26)9-14-5-3-2-4-6-14/h2-8,11-12,15H,9-10H2,1H3,(H,21,27)(H,23,28)(H,25,26)/t15-/m0/s1
• InChIKey: AZQWEYPCXVOKFJ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

JChem

• Acid pKa: 3.280484
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.5683273
• LogD (pH = 7.4): -2.008923
• Log P: 0.52291375
• Molar Refractivity: 102.5817 cm^3
• Polarizability: 38.46111 Å^3
• Polar Surface Area: 112.8 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 2.02
• LOG S: -3.7
• Polar Surface Area: 112.8 Å^2
• Rotatable Bonds: 7