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

• ChemBase ID: 220280
• Molecular Formular: C20H24N2O7
• Molecular Mass: 404.41376
• Monoisotopic Mass: 404.15835112
• SMILES: c12oc(=O)cc(c1ccc(c2)OCC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)C
• Canonical SMILES: O=C(N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C)COc1ccc2c(c1)oc(=O)cc2C
• InChI: InChI=1S/C20H24N2O7/c1-10(2)18(20(26)27)22-19(25)12(4)21-16(23)9-28-13-5-6-14-11(3)7-17(24)29-15(14)8-13/h5-8,10,12,18H,9H2,1-4H3,(H,21,23)(H,22,25)(H,26,27)/t12-,18-/m0/s1
• InChIKey: UURKYXPACKJNMK-SGTLLEGYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164276190
• PubChem CID: 17572102

CALCULATED PROPERTIES

• Acid pKa: 3.6808913
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.59974295
• LogD (pH = 7.4): -2.0955577
• Log P: 1.2175235
• Molar Refractivity: 101.9688 cm^3
• Polarizability: 39.67962 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