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

• ChemBase ID: 216188
• Molecular Formular: C25H35N3O6
• Molecular Mass: 473.5619
• Monoisotopic Mass: 473.25258586
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)NCC(=O)N[C@H](C(=O)NC(C)C)[C@H](CC)C)C)C
• Canonical SMILES: CC[C@@H]([C@@H](C(=O)NC(C)C)NC(=O)CNC(=O)COc1ccc2c(c1C)oc(=O)c(c2C)C)C
• InChI: InChI=1S/C25H35N3O6/c1-8-14(4)22(24(31)27-13(2)3)28-20(29)11-26-21(30)12-33-19-10-9-18-15(5)16(6)25(32)34-23(18)17(19)7/h9-10,13-14,22H,8,11-12H2,1-7H3,(H,26,30)(H,27,31)(H,28,29)/t14-,22-/m0/s1
• InChIKey: OOQLOZUKWKSXRE-FPTDNZKUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272098
• PubChem CID: 16406625

CALCULATED PROPERTIES

• Acid pKa: 11.999571
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.1924162
• LogD (pH = 7.4): 2.1924067
• Log P: 2.1924162
• Molar Refractivity: 127.3605 cm^3
• Polarizability: 49.43357 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