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

• ChemBase ID: 202003
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC)C)CCC(=O)N[C@H](C(=O)O)C(C)C
• Canonical SMILES: COc1ccc2c(c1C)oc(=O)c(c2C)CCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H25NO6/c1-10(2)17(19(23)24)21-16(22)9-7-14-11(3)13-6-8-15(26-5)12(4)18(13)27-20(14)25/h6,8,10,17H,7,9H2,1-5H3,(H,21,22)(H,23,24)/t17-/m0/s1
• InChIKey: MVKNCJSTPHJRAC-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164257913
• PubChem CID: 1762769

CALCULATED PROPERTIES

• Acid pKa: 3.6056166
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8639298
• LogD (pH = 7.4): -0.5871651
• Log P: 2.7539265
• Molar Refractivity: 98.8525 cm^3
• Polarizability: 38.329132 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