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

• ChemBase ID: 206631
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: o1c2c(ccc1=O)ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H20N2O7/c1-10(2)17(18(24)25)20-14(21)8-19-15(22)9-26-12-5-3-11-4-6-16(23)27-13(11)7-12/h3-7,10,17H,8-9H2,1-2H3,(H,19,22)(H,20,21)(H,24,25)/t17-/m0/s1
• InChIKey: HAJNTYBQBCQKOX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262541
• PubChem CID: 1776181

CALCULATED PROPERTIES

• Acid pKa: 3.5990505
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.5469092
• LogD (pH = 7.4): -2.9940147
• Log P: 0.34936464
• Molar Refractivity: 93.1929 cm^3
• Polarizability: 36.02937 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