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

• ChemBase ID: 198963
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)NC(C(=O)O)CCC
• Canonical SMILES: CCCC(C(=O)O)NC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OC
• InChI: InChI=1S/C18H21NO6/c1-4-5-14(17(21)22)19-16(20)9-13-10(2)12-7-6-11(24-3)8-15(12)25-18(13)23/h6-8,14H,4-5,9H2,1-3H3,(H,19,20)(H,21,22)
• InChIKey: TXSCKDLLSQXEJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254873
• PubChem CID: 3667386

CALCULATED PROPERTIES

• Acid pKa: 3.4447305
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.16921136
• LogD (pH = 7.4): -1.5156355
• Log P: 1.8755324
• Molar Refractivity: 89.3397 cm^3
• Polarizability: 34.73845 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