(2S)-3-methyl-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}butanoic acid

• ChemBase ID: 198593
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OC(C(=O)N[C@H](C(=O)O)C(C)C)C)C)C
• Canonical SMILES: Cc1cc(OC(C(=O)N[C@H](C(=O)O)C(C)C)C)c2c(c1)oc(=O)c(c2C)C
• InChI: InChI=1S/C20H25NO6/c1-9(2)17(19(23)24)21-18(22)13(6)26-14-7-10(3)8-15-16(14)11(4)12(5)20(25)27-15/h7-9,13,17H,1-6H3,(H,21,22)(H,23,24)/t13?,17-/m0/s1
• InChIKey: JJCIEEOIMMODHY-RUINGEJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]propanamido}butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-{2-[(3,4,7-trimethyl-2-oxochromen-5-yl)oxy]propanamido}butanoic acid

Database IDs

• PubChem SID: 164254503
• PubChem CID: 16399206

CALCULATED PROPERTIES

• Acid pKa: 3.3195634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0675049
• LogD (pH = 7.4): -0.19010566
• Log P: 3.2317786
• Molar Refractivity: 98.5636 cm^3
• Polarizability: 38.32854 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