(2S,3S)-2-(2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methyl-N-(propan-2-yl)pentanamide

• ChemBase ID: 216439
• Molecular Formular: C24H33N3O6
• Molecular Mass: 459.53532
• Monoisotopic Mass: 459.23693579
• SMILES: c12c(c(cc(=O)o1)C)ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)NC(C)C)[C@H](CC)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NC(C)C)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)cc2C)C
• InChI: InChI=1S/C24H33N3O6/c1-7-14(4)22(24(31)26-13(2)3)27-19(28)11-25-20(29)12-32-18-9-8-17-15(5)10-21(30)33-23(17)16(18)6/h8-10,13-14,22H,7,11-12H2,1-6H3,(H,25,29)(H,26,31)(H,27,28)/t14-,22-/m0/s1
• InChIKey: ZKZIHEXWGKVZLR-FPTDNZKUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-2-(2-{2-[(4,8-dimethyl-2-oxo-2H-chromen-7-yl)oxy]acetamido}acetamido)-3-methyl-N-(propan-2-yl)pentanamide
• IUPAC Traditional name: (2S,3S)-2-(2-{2-[(4,8-dimethyl-2-oxochromen-7-yl)oxy]acetamido}acetamido)-N-isopropyl-3-methylpentanamide

Database IDs

• PubChem SID: 164272349
• PubChem CID: 16406777

CALCULATED PROPERTIES

• Acid pKa: 12.028303
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7968656
• LogD (pH = 7.4): 1.7968566
• Log P: 1.7968657
• Molar Refractivity: 123.0034 cm^3
• Polarizability: 47.59958 Å^3
• Polar Surface Area: 122.83 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds