3-(4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]oxy}phenyl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 191573
• Molecular Formular: C31H36N2O10
• Molecular Mass: 596.62494
• Monoisotopic Mass: 596.23699536
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)C)cc2)c1ccc(OC(=O)[C@@H](NC(=O)OC(C)(C)C)C)cc1
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)C)C
• InChI: InChI=1S/C31H36N2O10/c1-17(32-28(37)42-30(3,4)5)26(35)40-20-11-9-19(10-12-20)23-16-39-24-15-21(13-14-22(24)25(23)34)41-27(36)18(2)33-29(38)43-31(6,7)8/h9-18H,1-8H3,(H,32,37)(H,33,38)/t17-,18+/m0/s1
• InChIKey: KQZPCMCHSNXHQH-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-{[(2S)-2-{[(tert-butoxy)carbonyl]amino}propanoyl]oxy}phenyl)-4-oxo-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 3-(4-{[(2S)-2-[(tert-butoxycarbonyl)amino]propanoyl]oxy}phenyl)-4-oxochromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164247483
• PubChem CID: 16397684

CALCULATED PROPERTIES

• Acid pKa: 12.481575
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 4.825554
• LogD (pH = 7.4): 4.8255506
• Log P: 4.825554
• Molar Refractivity: 153.4582 cm^3
• Polarizability: 60.126125 Å^3
• Polar Surface Area: 155.56 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds