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

• ChemBase ID: 201325
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2C)OC
• InChI: InChI=1S/C19H23NO6/c1-5-6-14(18(22)23)20-16(21)9-13-10(2)12-7-8-15(25-4)11(3)17(12)26-19(13)24/h7-8,14H,5-6,9H2,1-4H3,(H,20,21)(H,22,23)
• InChIKey: NZHMWCAONPJEIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257235
• PubChem CID: 5200064

CALCULATED PROPERTIES

• Acid pKa: 3.4741492
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3724386
• LogD (pH = 7.4): -0.9939924
• Log P: 2.3889537
• Molar Refractivity: 94.3809 cm^3
• Polarizability: 36.49721 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