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

• ChemBase ID: 197083
• 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)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)COc1ccc2c(c1C)oc(=O)cc2CC)C
• InChI: InChI=1S/C20H25NO6/c1-5-11(3)18(20(24)25)21-16(22)10-26-15-8-7-14-13(6-2)9-17(23)27-19(14)12(15)4/h7-9,11,18H,5-6,10H2,1-4H3,(H,21,22)(H,24,25)/t11-,18-/m0/s1
• InChIKey: QRDQSTNEKCZZRI-VOJFVSQTSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252993
• PubChem CID: 1750328

CALCULATED PROPERTIES

• Acid pKa: 3.538847
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.2023035
• LogD (pH = 7.4): -0.20681573
• Log P: 3.1566012
• Molar Refractivity: 98.9146 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