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

• ChemBase ID: 199570
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C19H23NO6/c1-4-5-14(18(23)24)20-16(22)9-7-13-10(2)12-6-8-15(21)11(3)17(12)26-19(13)25/h6,8,14,21H,4-5,7,9H2,1-3H3,(H,20,22)(H,23,24)
• InChIKey: RVKHMPRQGMIINT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255480
• PubChem CID: 5913090

CALCULATED PROPERTIES

• Acid pKa: 3.611074
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.8021172
• LogD (pH = 7.4): -0.71209425
• Log P: 2.6876285
• Molar Refractivity: 94.4996 cm^3
• Polarizability: 36.42836 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds