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

• ChemBase ID: 180853
• Molecular Formular: C33H32N2O9S
• Molecular Mass: 632.68018
• Monoisotopic Mass: 632.18285161
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CSCNC(=O)c1ccccc1)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)CSCNC(=O)c1ccccc1
• InChI: InChI=1S/C33H32N2O9S/c1-33(2,3)44-32(39)35-25(18-45-19-34-30(37)20-7-5-4-6-8-20)31(38)43-22-10-11-23-27(16-22)42-17-24(29(23)36)21-9-12-26-28(15-21)41-14-13-40-26/h4-12,15-17,25H,13-14,18-19H2,1-3H3,(H,34,37)(H,35,39)/t25-/m1/s1
• InChIKey: YVSAWGDSPWXUBE-RUZDIDTESA-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-{[(phenylformamido)methyl]sulfanyl}propanoate
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-oxochromen-7-yl (2S)-2-[(tert-butoxycarbonyl)amino]-3-{[(phenylformamido)methyl]sulfanyl}propanoate

Database IDs

• PubChem SID: 164236763
• PubChem CID: 16395066

CALCULATED PROPERTIES

• Acid pKa: 12.671745
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): 4.551649
• LogD (pH = 7.4): 4.551647
• Log P: 4.551649
• Molar Refractivity: 166.1419 cm^3
• Polarizability: 64.35425 Å^3
• Polar Surface Area: 138.49 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds