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

• ChemBase ID: 183744
• Molecular Formular: C28H31N3O8
• Molecular Mass: 537.56104
• Monoisotopic Mass: 537.21111497
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)N[C@H](C(=O)NCC(=O)N)CC(C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(C[C@@H](C(=O)NCC(=O)N)NC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C)C
• InChI: InChI=1S/C28H31N3O8/c1-15(2)10-20(28(35)30-13-24(29)32)31-25(33)14-38-18-5-6-19-22(12-18)39-16(3)26(27(19)34)17-4-7-21-23(11-17)37-9-8-36-21/h4-7,11-12,15,20H,8-10,13-14H2,1-3H3,(H2,29,32)(H,30,35)(H,31,33)/t20-/m0/s1
• InChIKey: VGIVADNEFGXCRV-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164239654
• PubChem CID: 1603940

CALCULATED PROPERTIES

• Acid pKa: 11.672345
• H Acceptors: 8
• H Donor: 3
• LogD (pH = 5.5): 1.1784507
• LogD (pH = 7.4): 1.1784304
• Log P: 1.178451
• Molar Refractivity: 140.6612 cm^3
• Polarizability: 54.22071 Å^3
• Polar Surface Area: 155.28 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds