methyl (2S,3S)-3-methyl-2-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)pentanoate

• ChemBase ID: 220643
• Molecular Formular: C16H21N3O3
• Molecular Mass: 303.35624
• Monoisotopic Mass: 303.15829155
• SMILES: c1(nc2n(c1)cc(cc2)C)C(=O)N[C@H](C(=O)OC)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cn2c(n1)ccc(c2)C)C
• InChI: InChI=1S/C16H21N3O3/c1-5-11(3)14(16(21)22-4)18-15(20)12-9-19-8-10(2)6-7-13(19)17-12/h6-9,11,14H,5H2,1-4H3,(H,18,20)/t11-,14-/m0/s1
• InChIKey: AESPOARBDPHXJE-FZMZJTMJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-3-methyl-2-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)pentanoate
• IUPAC Traditional name: methyl (2S,3S)-3-methyl-2-({6-methylimidazo[1,2-a]pyridin-2-yl}formamido)pentanoate

Database IDs

• PubChem SID: 164276553
• PubChem CID: 42506653

CALCULATED PROPERTIES

• Acid pKa: 14.695871
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2488081
• LogD (pH = 7.4): 2.2577279
• Log P: 2.257843
• Molar Refractivity: 83.5249 cm^3
• Polarizability: 31.571796 Å^3
• Polar Surface Area: 72.7 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds