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

• ChemBase ID: 190035
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2)OC(C(=O)N[C@H](C(=O)O)CC(C)C)C
• InChI: InChI=1S/C20H25NO6/c1-5-13-9-18(22)27-17-10-14(6-7-15(13)17)26-12(4)19(23)21-16(20(24)25)8-11(2)3/h6-7,9-12,16H,5,8H2,1-4H3,(H,21,23)(H,24,25)/t12?,16-/m0/s1
• InChIKey: GHMQBBFTIOVPQJ-INSVYWFGSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245945
• PubChem CID: 16397420

CALCULATED PROPERTIES

• Acid pKa: 3.4988575
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.1412172
• LogD (pH = 7.4): -0.24173695
• Log P: 3.1339903
• Molar Refractivity: 98.4443 cm^3
• Polarizability: 38.40092 Å^3
• Polar Surface Area: 101.93 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Stereoisomers
• Classification: Derivatives & analogs of Natural Compounds