2-{2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetic acid

• ChemBase ID: 200765
• Molecular Formular: C18H20N2O7
• Molecular Mass: 376.3606
• Monoisotopic Mass: 376.12705099
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NCC(=O)NCC(=O)O
• Canonical SMILES: O=C(CCc1c(=O)oc2c(c1C)ccc(c2C)O)NCC(=O)NCC(=O)O
• InChI: InChI=1S/C18H20N2O7/c1-9-11-3-5-13(21)10(2)17(11)27-18(26)12(9)4-6-14(22)19-7-15(23)20-8-16(24)25/h3,5,21H,4,6-8H2,1-2H3,(H,19,22)(H,20,23)(H,24,25)
• InChIKey: LKODZTQYHDBBBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[3-(7-hydroxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetamido}acetic acid
• IUPAC Traditional name: {2-[3-(7-hydroxy-4,8-dimethyl-2-oxochromen-3-yl)propanamido]acetamido}acetic acid

Database IDs

• PubChem SID: 164256675
• PubChem CID: 6061682

CALCULATED PROPERTIES

• Acid pKa: 3.7070906
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -1.7462773
• LogD (pH = 7.4): -3.3166852
• Log P: 0.046489865
• Molar Refractivity: 93.6842 cm^3
• Polarizability: 35.891026 Å^3
• Polar Surface Area: 142.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds