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

• ChemBase ID: 185049
• Molecular Formular: C27H29NO8
• Molecular Mass: 495.52106
• Monoisotopic Mass: 495.18931689
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)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(C)C
• InChI: InChI=1S/C27H29NO8/c1-15(2)23(28-26(31)36-27(3,4)5)25(30)35-17-7-8-18-21(13-17)34-14-19(24(18)29)16-6-9-20-22(12-16)33-11-10-32-20/h6-9,12-15,23H,10-11H2,1-5H3,(H,28,31)/t23-/m1/s1
• InChIKey: VZKCKUBTPNIKIU-HSZRJFAPSA-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}-3-methylbutanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-3-methylbutanoate

Database IDs

• PubChem SID: 164240959
• PubChem CID: 1556866

CALCULATED PROPERTIES

• Acid pKa: 12.79898
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 4.4821887
• LogD (pH = 7.4): 4.4821873
• Log P: 4.4821887
• Molar Refractivity: 129.5522 cm^3
• Polarizability: 50.689705 Å^3
• Polar Surface Area: 109.39 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds