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

• ChemBase ID: 202096
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C)C)C
• Canonical SMILES: O=C(C(Oc1ccc2c(c1C)oc(=O)c(c2C)C)C)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H25NO6/c1-9(2)16(19(23)24)21-18(22)13(6)26-15-8-7-14-10(3)11(4)20(25)27-17(14)12(15)5/h7-9,13,16H,1-6H3,(H,21,22)(H,23,24)/t13?,16-/m0/s1
• InChIKey: DXOPKKWFXXMZGM-VYIIXAMBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258006
• PubChem CID: 16399991

CALCULATED PROPERTIES

• Polarizability: 38.32848 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 3.5366375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2753536
• LogD (pH = 7.4): -0.13233928
• Log P: 3.2317786
• Molar Refractivity: 98.5636 cm^3

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds