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

• ChemBase ID: 207485
• Molecular Formular: C27H30N2O7
• Molecular Mass: 494.5363
• Monoisotopic Mass: 494.20530131
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C)Cc1ccccc1
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1)C
• InChI: InChI=1S/C27H30N2O7/c1-4-16(2)25(26(32)33)29-23(30)14-28-24(31)15-35-19-10-11-20-17(3)21(27(34)36-22(20)13-19)12-18-8-6-5-7-9-18/h5-11,13,16,25H,4,12,14-15H2,1-3H3,(H,28,31)(H,29,30)(H,32,33)/t16-,25-/m0/s1
• InChIKey: BIYYZNIZFCDEJA-LMKMVOKYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263395
• PubChem CID: 16401851

CALCULATED PROPERTIES

• Acid pKa: 3.67991
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.2490367
• LogD (pH = 7.4): -0.2462126
• Log P: 3.067251
• Molar Refractivity: 131.129 cm^3
• Polarizability: 51.037678 Å^3
• Polar Surface Area: 131.03 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds