1-hydroxy-9-oxo-9H-xanthen-3-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 216035
• Molecular Formular: C23H25NO7S
• Molecular Mass: 459.5121
• Monoisotopic Mass: 459.13517315
• SMILES: c12c(=O)c3c(oc1cc(cc2O)OC(=O)[C@H](NC(=O)OC(C)(C)C)CCSC)cccc3
• Canonical SMILES: CSCC[C@H](C(=O)Oc1cc(O)c2c(c1)oc1c(c2=O)cccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H25NO7S/c1-23(2,3)31-22(28)24-15(9-10-32-4)21(27)29-13-11-16(25)19-18(12-13)30-17-8-6-5-7-14(17)20(19)26/h5-8,11-12,15,25H,9-10H2,1-4H3,(H,24,28)/t15-/m1/s1
• InChIKey: ILTDUHWJUJIFPE-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-hydroxy-9-oxo-9H-xanthen-3-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 1-hydroxy-9-oxoxanthen-3-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164271945
• PubChem CID: 16406508

CALCULATED PROPERTIES

• Acid pKa: 9.0908
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.7013855
• LogD (pH = 7.4): 4.6928077
• Log P: 4.701496
• Molar Refractivity: 119.7449 cm^3
• Polarizability: 46.76098 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds