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

• ChemBase ID: 198560
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)CCC(=O)NC(C(=O)O)CC
• Canonical SMILES: CCC(C(=O)O)NC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)O
• InChI: InChI=1S/C18H21NO6/c1-4-13(17(22)23)19-15(21)8-6-12-9(2)11-5-7-14(20)10(3)16(11)25-18(12)24/h5,7,13,20H,4,6,8H2,1-3H3,(H,19,21)(H,22,23)
• InChIKey: XOFZVSUIHXJIHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254470
• PubChem CID: 5873003

CALCULATED PROPERTIES

• Acid pKa: 3.5367587
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.2859076
• LogD (pH = 7.4): -1.1815999
• Log P: 2.2430596
• Molar Refractivity: 89.8986 cm^3
• Polarizability: 34.59816 Å^3
• Polar Surface Area: 112.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds