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

• ChemBase ID: 205797
• Molecular Formular: C28H32N2O7
• Molecular Mass: 508.56288
• Monoisotopic Mass: 508.22095137
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)C)Cc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C28H32N2O7/c1-5-16(2)25(27(33)34)30-23(31)14-29-24(32)15-36-22-12-11-20-17(3)21(13-19-9-7-6-8-10-19)28(35)37-26(20)18(22)4/h6-12,16,25H,5,13-15H2,1-4H3,(H,29,32)(H,30,31)(H,33,34)/t16-,25-/m0/s1
• InChIKey: CUTOLBXTRSOVQN-LMKMVOKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164261707
• PubChem CID: 16401453

CALCULATED PROPERTIES

• Acid pKa: 3.693549
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7756335
• LogD (pH = 7.4): 0.27260512
• Log P: 3.5806725
• Molar Refractivity: 136.1702 cm^3
• Polarizability: 52.79977 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds