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

• ChemBase ID: 206569
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(COc1cc(C)cc2c1c(C)cc(=O)o2)NCC(=O)N[C@H](C(=O)O)C(C)C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)19(20(26)27)22-15(23)8-21-16(24)9-28-13-5-11(3)6-14-18(13)12(4)7-17(25)29-14/h5-7,10,19H,8-9H2,1-4H3,(H,21,24)(H,22,23)(H,26,27)/t19-/m0/s1
• InChIKey: CCWWMDNWHGOHLV-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262479
• PubChem CID: 1776002

CALCULATED PROPERTIES

• Acid pKa: 3.5903294
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.74250466
• LogD (pH = 7.4): -2.1842155
• Log P: 1.1621807
• Molar Refractivity: 102.5161 cm^3
• Polarizability: 39.608593 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds