2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid

• ChemBase ID: 205082
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)NC(C(=O)O)CCC)C
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)c(OC)cc(c2)C
• InChI: InChI=1S/C19H23NO6/c1-5-6-13(18(22)23)20-16(21)9-12-11(3)17-14(25-4)7-10(2)8-15(17)26-19(12)24/h7-8,13H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: RPQIRDLZHBGTDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]pentanoic acid
• IUPAC Traditional name: 2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164260992
• PubChem CID: 3790108

CALCULATED PROPERTIES

• Acid pKa: 3.3042054
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.21008739
• LogD (pH = 7.4): -1.0362536
• Log P: 2.3889537
• Molar Refractivity: 94.3809 cm^3
• Polarizability: 36.497288 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds