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

• ChemBase ID: 197925
• 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)[C@H](CC)C)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1cc(C)cc2c1c(C)c(c(=O)o2)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-11(3)18(19(23)24)21-16(22)9-26-14-7-10(2)8-15-17(14)12(4)13(5)20(25)27-15/h7-8,11,18H,6,9H2,1-5H3,(H,21,22)(H,23,24)/t11-,18-/m0/s1
• InChIKey: GQEDXGPXHWISOL-VOJFVSQTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253835
• PubChem CID: 1801943

CALCULATED PROPERTIES

• Acid pKa: 3.3205667
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.944263
• LogD (pH = 7.4): -0.31408077
• Log P: 3.107583
• Molar Refractivity: 98.6707 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