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

• ChemBase ID: 199736
• Molecular Formular: C18H21NO6
• Molecular Mass: 347.36244
• Monoisotopic Mass: 347.1368874
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C18H21NO6/c1-9(2)16(17(21)22)19-15(20)8-13-10(3)12-6-5-11(24-4)7-14(12)25-18(13)23/h5-7,9,16H,8H2,1-4H3,(H,19,20)(H,21,22)/t16-/m0/s1
• InChIKey: WKDTXRHALDJATM-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255646
• PubChem CID: 908252

CALCULATED PROPERTIES

• Acid pKa: 3.441034
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.2523532
• LogD (pH = 7.4): -1.596237
• Log P: 1.7959366
• Molar Refractivity: 89.2103 cm^3
• Polarizability: 34.73845 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds