(2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylbutanoic acid

• ChemBase ID: 206853
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(c(=O)oc2c1c(cc(c2)C)OC)CC(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: COc1cc(C)cc2c1c(C)c(c(=O)o2)CC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-9(2)17(18(22)23)20-15(21)8-12-11(4)16-13(25-5)6-10(3)7-14(16)26-19(12)24/h6-7,9,17H,8H2,1-5H3,(H,20,21)(H,22,23)/t17-/m0/s1
• InChIKey: DZZVZQTWJZNCLC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxo-2H-chromen-3-yl)acetamido]-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[2-(5-methoxy-4,7-dimethyl-2-oxochromen-3-yl)acetamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164262763
• PubChem CID: 1777393

CALCULATED PROPERTIES

• Acid pKa: 3.3005097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.12698075
• LogD (pH = 7.4): -1.1166362
• Log P: 2.309358
• Molar Refractivity: 94.2515 cm^3
• Polarizability: 36.497288 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