(2S)-3-methyl-2-(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid

• ChemBase ID: 206137
• Molecular Formular: C19H22N2O7
• Molecular Mass: 390.38718
• Monoisotopic Mass: 390.14270105
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H22N2O7/c1-10(2)18(19(25)26)21-15(22)8-20-16(23)9-27-12-4-5-13-11(3)6-17(24)28-14(13)7-12/h4-7,10,18H,8-9H2,1-3H3,(H,20,23)(H,21,22)(H,25,26)/t18-/m0/s1
• InChIKey: STPHZLVZJPSQCI-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-(2-{2-[(4-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-(2-{2-[(4-methyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)butanoic acid

Database IDs

• PubChem SID: 164262047
• PubChem CID: 1806908

CALCULATED PROPERTIES

• Acid pKa: 3.5978487
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.2486738
• LogD (pH = 7.4): -2.6950376
• Log P: 0.64875925
• Molar Refractivity: 97.4749 cm^3
• Polarizability: 37.853268 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds