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

• ChemBase ID: 206845
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)cc2C)C
• InChI: InChI=1S/C20H24N2O7/c1-4-11(2)19(20(26)27)22-16(23)9-21-17(24)10-28-13-5-6-14-12(3)7-18(25)29-15(14)8-13/h5-8,11,19H,4,9-10H2,1-3H3,(H,21,24)(H,22,23)(H,26,27)/t11-,19-/m0/s1
• InChIKey: SHHYSQQPBGNSEI-WLRWDXFRSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164262755
• PubChem CID: 1777375

CALCULATED PROPERTIES

• Acid pKa: 3.6807547
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.72407055
• LogD (pH = 7.4): -2.2198036
• Log P: 1.0933279
• Molar Refractivity: 102.0759 cm^3
• Polarizability: 39.67962 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