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

• ChemBase ID: 215274
• Molecular Formular: C33H30N2O8
• Molecular Mass: 582.5999
• Monoisotopic Mass: 582.20021593
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)Cc1c[nH]c3c1cccc3)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)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C33H30N2O8/c1-33(2,3)43-32(38)35-26(14-20-17-34-25-7-5-4-6-22(20)25)31(37)42-21-9-10-23-28(16-21)41-18-24(30(23)36)19-8-11-27-29(15-19)40-13-12-39-27/h4-11,15-18,26,34H,12-14H2,1-3H3,(H,35,38)/t26-/m0/s1
• InChIKey: CHZBKVYCADWDBT-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271184
• PubChem CID: 2069192

CALCULATED PROPERTIES

• Acid pKa: 12.942168
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 5.349782
• LogD (pH = 7.4): 5.349781
• Log P: 5.349782
• Molar Refractivity: 156.2621 cm^3
• Polarizability: 61.752113 Å^3
• Polar Surface Area: 125.18 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds