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

• ChemBase ID: 195057
• 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)CC(C)C)C)C
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C20H25NO6/c1-10(2)8-15(19(23)24)21-17(22)9-26-16-7-6-14-11(3)12(4)20(25)27-18(14)13(16)5/h6-7,10,15H,8-9H2,1-5H3,(H,21,22)(H,23,24)/t15-/m0/s1
• InChIKey: PINOXGKCXRLIHW-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250967
• PubChem CID: 1798647

CALCULATED PROPERTIES

• Acid pKa: 3.5414958
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0778822
• LogD (pH = 7.4): -0.33294415
• Log P: 3.0296292
• Molar Refractivity: 98.7477 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