(2S,3S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)pentanoic acid

• ChemBase ID: 204496
• Molecular Formular: C26H28N2O7
• Molecular Mass: 480.50972
• Monoisotopic Mass: 480.18965125
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)O)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)O)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C26H28N2O7/c1-4-15(2)24(26(32)33)28-21(29)13-27-22(30)14-34-20-11-10-18-19(17-8-6-5-7-9-17)12-23(31)35-25(18)16(20)3/h5-12,15,24H,4,13-14H2,1-3H3,(H,27,30)(H,28,29)(H,32,33)/t15-,24-/m0/s1
• InChIKey: XUJDJYDTIYWTCL-OWJWWREXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenyl-2H-chromen-7-yl)oxy]acetamido}acetamido)pentanoic acid
• IUPAC Traditional name: (2S,3S)-3-methyl-2-(2-{2-[(8-methyl-2-oxo-4-phenylchromen-7-yl)oxy]acetamido}acetamido)pentanoic acid

Database IDs

• PubChem SID: 164260406
• PubChem CID: 1768887

CALCULATED PROPERTIES

• Acid pKa: 3.691557
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.9335898
• LogD (pH = 7.4): -0.5683096
• Log P: 2.7405534
• Molar Refractivity: 136.3878 cm^3
• Polarizability: 49.12298 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