(2R)-4-methyl-2-{2-[(3,4,7-trimethyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}pentanoic acid

• ChemBase ID: 198242
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c1(c2c(oc(=O)c1C)cc(cc2OCC(=O)N[C@@H](C(=O)O)CC(C)C)C)C
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C20H25NO6/c1-10(2)6-14(19(23)24)21-17(22)9-26-15-7-11(3)8-16-18(15)12(4)13(5)20(25)27-16/h7-8,10,14H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t14-/m1/s1
• InChIKey: AKXRNVFUVPUWII-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254152
• PubChem CID: 1752755

CALCULATED PROPERTIES

• Acid pKa: 3.324265
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.8698258
• LogD (pH = 7.4): -0.39121872
• Log P: 3.0296292
• Molar Refractivity: 98.7477 cm^3
• Polarizability: 38.32869 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