(2S)-3-methyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid

• ChemBase ID: 195040
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)C(C)C)COc1ccc2c(c1C)oc(=O)c(c2C)C
• InChI: InChI=1S/C19H23NO6/c1-9(2)16(18(22)23)20-15(21)8-25-14-7-6-13-10(3)11(4)19(24)26-17(13)12(14)5/h6-7,9,16H,8H2,1-5H3,(H,20,21)(H,22,23)/t16-/m0/s1
• InChIKey: DRNIMTGBZBIVJQ-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[(3,4,8-trimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[(3,4,8-trimethyl-2-oxochromen-7-yl)oxy]acetamido}butanoic acid

Database IDs

• PubChem SID: 164250950
• PubChem CID: 1798642

CALCULATED PROPERTIES

• Acid pKa: 3.4607313
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.63362086
• LogD (pH = 7.4): -0.7237321
• Log P: 2.6630144
• Molar Refractivity: 94.0697 cm^3
• Polarizability: 36.4968 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