(2S)-2-hydroxy-4-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)butanoic acid

• ChemBase ID: 770475
• Molecular Formular: C13H15N3O4
• Molecular Mass: 277.2759
• Monoisotopic Mass: 277.10625598
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)NCC[C@@H](C(=O)O)O
• Canonical SMILES: OC(=O)[C@H](CCNC(=O)c1cn2c(n1)ccc(c2)C)O
• InChI: InChI=1S/C13H15N3O4/c1-8-2-3-11-15-9(7-16(11)6-8)12(18)14-5-4-10(17)13(19)20/h2-3,6-7,10,17H,4-5H2,1H3,(H,14,18)(H,19,20)/t10-/m0/s1
• InChIKey: XJYOPLGMMSKWAN-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-hydroxy-4-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)butanoic acid
• IUPAC Traditional name: (2S)-2-hydroxy-4-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)butanoic acid
• Synonyms: (2S)-2-hydroxy-4-{[(6-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]amino}butanoic acid

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.9303455
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.3481932
• LogD (pH = 7.4): -3.6190996
• Log P: -1.2835819
• Molar Refractivity: 71.5683 cm^3
• Polarizability: 26.502934 Å^3
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 5
• H Donor: 3
• Log P: 0.47
• LOG S: -1.62
• Polar Surface Area: 103.93 Å^2
• Rotatable Bonds: 5