methyl (2S,3S)-3-methyl-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]pentanoate

• ChemBase ID: 221580
• Molecular Formular: C17H20N2O4
• Molecular Mass: 316.3517
• Monoisotopic Mass: 316.14230713
• SMILES: c1(C(=O)N[C@H](C(=O)OC)[C@H](CC)C)c2c([nH]c(=O)c1)cccc2
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)OC)NC(=O)c1cc(=O)[nH]c2c1cccc2)C
• InChI: InChI=1S/C17H20N2O4/c1-4-10(2)15(17(22)23-3)19-16(21)12-9-14(20)18-13-8-6-5-7-11(12)13/h5-10,15H,4H2,1-3H3,(H,18,20)(H,19,21)/t10-,15-/m0/s1
• InChIKey: ZIPIOZREBRPGEG-BONVTDFDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S,3S)-3-methyl-2-[(2-oxo-1,2-dihydroquinolin-4-yl)formamido]pentanoate
• IUPAC Traditional name: methyl (2S,3S)-3-methyl-2-[(2-oxo-1H-quinolin-4-yl)formamido]pentanoate

Database IDs

• PubChem SID: 164277490
• PubChem CID: 29147728

CALCULATED PROPERTIES

• Acid pKa: 12.275457
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0296538
• LogD (pH = 7.4): 2.029663
• Log P: 2.0296686
• Molar Refractivity: 86.9415 cm^3
• Polarizability: 32.873615 Å^3
• Polar Surface Area: 84.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds