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

• ChemBase ID: 195308
• Molecular Formular: C20H25NO6
• Molecular Mass: 375.4156
• Monoisotopic Mass: 375.16818753
• SMILES: c12c(c(cc(=O)o2)CC)ccc(c1C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc(c2C)OC(C(=O)N[C@H](C(=O)O)C(C)C)C
• InChI: InChI=1S/C20H25NO6/c1-6-13-9-16(22)27-18-11(4)15(8-7-14(13)18)26-12(5)19(23)21-17(10(2)3)20(24)25/h7-10,12,17H,6H2,1-5H3,(H,21,23)(H,24,25)/t12?,17-/m0/s1
• InChIKey: LGGQZCNWICHIPE-TYJDENFWSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251218
• PubChem CID: 16398551

CALCULATED PROPERTIES

• Acid pKa: 3.5376868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.3253821
• LogD (pH = 7.4): -0.0829886
• Log P: 3.2807968
• Molar Refractivity: 98.8075 cm^3
• Polarizability: 38.328598 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