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

• ChemBase ID: 195129
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-10(2)17(19(23)24)21-16(22)9-26-15-8-7-14-11(3)12(4)20(25)27-18(14)13(15)5/h7-8,10,17H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t10-,17-/m0/s1
• InChIKey: MIKWOQPDLWFLKK-BTDLBPIBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251039
• PubChem CID: 1798764

CALCULATED PROPERTIES

• Acid pKa: 3.5377975
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1522747
• LogD (pH = 7.4): -0.2561671
• Log P: 3.107583
• Molar Refractivity: 98.6707 cm^3
• Polarizability: 38.328625 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