2-[3-(7-methoxy-4,8-dimethyl-2-oxo-2H-chromen-3-yl)propanamido]acetic acid

• ChemBase ID: 201000
• Molecular Formular: C17H19NO6
• Molecular Mass: 333.33586
• Monoisotopic Mass: 333.12123733
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)NCC(=O)O
• Canonical SMILES: Cc1c(CCC(=O)NCC(=O)O)c(=O)oc2c1ccc(c2C)OC
• InChI: InChI=1S/C17H19NO6/c1-9-11-4-6-13(23-3)10(2)16(11)24-17(22)12(9)5-7-14(19)18-8-15(20)21/h4,6H,5,7-8H2,1-3H3,(H,18,19)(H,20,21)
• InChIKey: FQQXJNIDXIUUQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256910
• PubChem CID: 908689

CALCULATED PROPERTIES

• Acid pKa: 3.4104433
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.7799318
• LogD (pH = 7.4): -2.102589
• Log P: 1.2976671
• Molar Refractivity: 85.363 cm^3
• Polarizability: 32.837795 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds