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

• ChemBase ID: 199870
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-9(2)16(18(22)23)20-15(21)8-13-10(3)12-6-7-14(25-5)11(4)17(12)26-19(13)24/h6-7,9,16H,8H2,1-5H3,(H,20,21)(H,22,23)/t16-/m0/s1
• InChIKey: GVOQVVHVIGRDCP-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255780
• PubChem CID: 1756491

CALCULATED PROPERTIES

• Acid pKa: 3.4704523
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.28929135
• LogD (pH = 7.4): -1.0746441
• Log P: 2.309358
• Molar Refractivity: 94.2515 cm^3
• Polarizability: 36.49721 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