(2S)-2-{2-[(4-ethyl-8-methyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}-4-methylpentanoic acid

• ChemBase ID: 195189
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o1)CC)ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OCC(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C20H25NO6/c1-5-13-9-18(23)27-19-12(4)16(7-6-14(13)19)26-10-17(22)21-15(20(24)25)8-11(2)3/h6-7,9,11,15H,5,8,10H2,1-4H3,(H,21,22)(H,24,25)/t15-/m0/s1
• InChIKey: DDNWTLKITWNFPX-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251099
• PubChem CID: 1798861

CALCULATED PROPERTIES

• Acid pKa: 3.5425453
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1279112
• LogD (pH = 7.4): -0.28359085
• Log P: 3.0786474
• Molar Refractivity: 98.9916 cm^3
• Polarizability: 38.328743 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds