3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 184011
• Molecular Formular: C25H25NO8
• Molecular Mass: 467.4679
• Monoisotopic Mass: 467.15801677
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C25H25NO8/c1-14(26-24(29)34-25(2,3)4)23(28)33-16-6-7-17-20(12-16)32-13-18(22(17)27)15-5-8-19-21(11-15)31-10-9-30-19/h5-8,11-14H,9-10H2,1-4H3,(H,26,29)/t14-/m1/s1
• InChIKey: BXLBNEGSXDFPAJ-CQSZACIVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164239921
• PubChem CID: 1556873

CALCULATED PROPERTIES

• Acid pKa: 12.700606
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.5946937
• LogD (pH = 7.4): 3.5946918
• Log P: 3.5946937
• Molar Refractivity: 120.5566 cm^3
• Polarizability: 47.023777 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds