4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate

• ChemBase ID: 184431
• Molecular Formular: C25H27NO7S
• Molecular Mass: 485.54938
• Monoisotopic Mass: 485.15082321
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)[C@H](NC(=O)OC(C)(C)C)CCSC)cc2)Oc1ccccc1
• Canonical SMILES: CSCC[C@H](C(=O)Oc1ccc2c(c1)occ(c2=O)Oc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C25H27NO7S/c1-25(2,3)33-24(29)26-19(12-13-34-4)23(28)32-17-10-11-18-20(14-17)30-15-21(22(18)27)31-16-8-6-5-7-9-16/h5-11,14-15,19H,12-13H2,1-4H3,(H,26,29)/t19-/m1/s1
• InChIKey: XZZZAIVIDDNDFY-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenoxy-4H-chromen-7-yl (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-(methylsulfanyl)butanoate
• IUPAC Traditional name: 4-oxo-3-phenoxychromen-7-yl (2R)-2-[(tert-butoxycarbonyl)amino]-4-(methylsulfanyl)butanoate

Database IDs

• PubChem SID: 164240341
• PubChem CID: 1638258

CALCULATED PROPERTIES

• Acid pKa: 12.752867
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 4.6219296
• LogD (pH = 7.4): 4.621928
• Log P: 4.6219296
• Molar Refractivity: 128.4631 cm^3
• Polarizability: 50.033287 Å^3
• Polar Surface Area: 100.16 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds