(2S)-2-(2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

• ChemBase ID: 206209
• Molecular Formular: C21H26N2O7
• Molecular Mass: 418.44034
• Monoisotopic Mass: 418.17400118
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)CC
• Canonical SMILES: CCc1cc(=O)oc2c1c(OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)cc(c2)C
• InChI: InChI=1S/C21H26N2O7/c1-5-13-8-18(26)30-15-7-12(4)6-14(19(13)15)29-10-17(25)22-9-16(24)23-20(11(2)3)21(27)28/h6-8,11,20H,5,9-10H2,1-4H3,(H,22,25)(H,23,24)(H,27,28)/t20-/m0/s1
• InChIKey: OHTNRRHEUFNYHM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{2-[(4-ethyl-7-methyl-2-oxo-2H-chromen-5-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{2-[(4-ethyl-7-methyl-2-oxochromen-5-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164262119
• PubChem CID: 1807117

CALCULATED PROPERTIES

• Acid pKa: 3.5899148
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.29833582
• LogD (pH = 7.4): -1.7397888
• Log P: 1.6067493
• Molar Refractivity: 107.1171 cm^3
• Polarizability: 41.435997 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds