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

• ChemBase ID: 220086
• Molecular Formular: C17H18N2O7
• Molecular Mass: 362.33402
• Monoisotopic Mass: 362.11140093
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)C)C
• Canonical SMILES: O=C(COc1ccc2c(c1)oc(=O)cc2C)NCC(=O)N[C@H](C(=O)O)C
• InChI: InChI=1S/C17H18N2O7/c1-9-5-16(22)26-13-6-11(3-4-12(9)13)25-8-15(21)18-7-14(20)19-10(2)17(23)24/h3-6,10H,7-8H2,1-2H3,(H,18,21)(H,19,20)(H,23,24)/t10-/m0/s1
• InChIKey: PAZDWXRCHZQMKK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275996
• PubChem CID: 17571938

CALCULATED PROPERTIES

• Acid pKa: 3.4061778
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.3204012
• LogD (pH = 7.4): -3.640092
• Log P: -0.23873597
• Molar Refractivity: 88.4793 cm^3
• Polarizability: 34.20579 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds