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

• ChemBase ID: 182923
• Molecular Formular: C20H25NO6S
• Molecular Mass: 407.4806
• Monoisotopic Mass: 407.14025853
• SMILES: c12oc(=O)cc(c1ccc(c2)OC(=O)[C@H](NC(=O)OC(C)(C)C)CCSC)C
• Canonical SMILES: CSCC[C@H](C(=O)Oc1ccc2c(c1)oc(=O)cc2C)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C20H25NO6S/c1-12-10-17(22)26-16-11-13(6-7-14(12)16)25-18(23)15(8-9-28-5)21-19(24)27-20(2,3)4/h6-7,10-11,15H,8-9H2,1-5H3,(H,21,24)/t15-/m1/s1
• InChIKey: QHUYGENUUUSSFC-OAHLLOKOSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164238833
• PubChem CID: 1555526

CALCULATED PROPERTIES

• Acid pKa: 12.998137
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.4781754
• LogD (pH = 7.4): 3.4781744
• Log P: 3.4781754
• Molar Refractivity: 106.7783 cm^3
• Polarizability: 41.70679 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds