(2R)-N-(carbamoylmethyl)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-4-methylpentanamide

• ChemBase ID: 183891
• Molecular Formular: C27H29N3O9
• Molecular Mass: 539.53386
• Monoisotopic Mass: 539.19037952
• SMILES: c1(=O)c2c(occ1c1cc3c(OCCO3)cc1)cc(cc2O)OCC(=O)N[C@@H](C(=O)NCC(=O)N)CC(C)C
• Canonical SMILES: CC(C[C@H](C(=O)NCC(=O)N)NC(=O)COc1cc(O)c2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C27H29N3O9/c1-14(2)7-18(27(35)29-11-23(28)32)30-24(33)13-38-16-9-19(31)25-22(10-16)39-12-17(26(25)34)15-3-4-20-21(8-15)37-6-5-36-20/h3-4,8-10,12,14,18,31H,5-7,11,13H2,1-2H3,(H2,28,32)(H,29,35)(H,30,33)/t18-/m1/s1
• InChIKey: WUHOEYOFJCYKLD-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-N-(carbamoylmethyl)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxo-4H-chromen-7-yl]oxy}acetamido)-4-methylpentanamide
• IUPAC Traditional name: (2R)-N-(carbamoylmethyl)-2-(2-{[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-hydroxy-4-oxochromen-7-yl]oxy}acetamido)-4-methylpentanamide

Database IDs

• PubChem SID: 164239801
• PubChem CID: 16395828

CALCULATED PROPERTIES

• Acid pKa: 8.51572
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 1.3223977
• LogD (pH = 7.4): 1.2910271
• Log P: 1.3228129
• Molar Refractivity: 136.823 cm^3
• Polarizability: 53.040684 Å^3
• Polar Surface Area: 175.51 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Conformers
• Classification: Rare Derivatives of Natural Compounds