(2S)-2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

• ChemBase ID: 203958
• Molecular Formular: C27H30N2O7
• Molecular Mass: 494.5363
• Monoisotopic Mass: 494.20530131
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)C(C)C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C27H30N2O7/c1-15(2)24(26(32)33)29-22(30)13-28-23(31)14-35-21-11-10-19-16(3)20(12-18-8-6-5-7-9-18)27(34)36-25(19)17(21)4/h5-11,15,24H,12-14H2,1-4H3,(H,28,31)(H,29,30)(H,32,33)/t24-/m0/s1
• InChIKey: UCMYMHYMEZXQKD-DEOSSOPVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2-{2-[(3-benzyl-4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)-3-methylbutanoic acid

Database IDs

• PubChem SID: 164259868
• PubChem CID: 1767341

CALCULATED PROPERTIES

• Acid pKa: 3.611333
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2516794
• LogD (pH = 7.4): -0.20295474
• Log P: 3.1361039
• Molar Refractivity: 131.5692 cm^3
• Polarizability: 50.964813 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds