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

• ChemBase ID: 201696
• Molecular Formular: C19H23NO6
• Molecular Mass: 361.38902
• Monoisotopic Mass: 361.15253746
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OC)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C19H23NO6/c1-10(2)17(18(22)23)20-16(21)8-7-14-11(3)13-6-5-12(25-4)9-15(13)26-19(14)24/h5-6,9-10,17H,7-8H2,1-4H3,(H,20,21)(H,22,23)/t17-/m0/s1
• InChIKey: UQFAFQAARVMAMQ-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257606
• PubChem CID: 1761402

CALCULATED PROPERTIES

• Acid pKa: 3.5769162
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.3228254
• LogD (pH = 7.4): -1.1104718
• Log P: 2.2405052
• Molar Refractivity: 93.8113 cm^3
• Polarizability: 36.569366 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