4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-3-(benzylsulfanyl)-2-{[(tert-butoxy)carbonyl]amino}propanoate

• ChemBase ID: 208981
• Molecular Formular: C26H29NO6S
• Molecular Mass: 483.57656
• Monoisotopic Mass: 483.17155865
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC(=O)[C@H](NC(=O)OC(C)(C)C)CSCc1ccccc1)C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)Oc1cc(C)cc2c1c(C)cc(=O)o2)CSCc1ccccc1
• InChI: InChI=1S/C26H29NO6S/c1-16-11-20-23(17(2)13-22(28)31-20)21(12-16)32-24(29)19(27-25(30)33-26(3,4)5)15-34-14-18-9-7-6-8-10-18/h6-13,19H,14-15H2,1-5H3,(H,27,30)/t19-/m1/s1
• InChIKey: RBDWPMHFKLPBHS-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,7-dimethyl-2-oxo-2H-chromen-5-yl (2S)-3-(benzylsulfanyl)-2-{[(tert-butoxy)carbonyl]amino}propanoate
• IUPAC Traditional name: 4,7-dimethyl-2-oxochromen-5-yl (2S)-3-(benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoate

Database IDs

• PubChem SID: 164264891
• PubChem CID: 1808088

CALCULATED PROPERTIES

• Acid pKa: 13.073809
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.396425
• LogD (pH = 7.4): 5.396424
• Log P: 5.396425
• Molar Refractivity: 131.7699 cm^3
• Polarizability: 51.192734 Å^3
• Polar Surface Area: 90.93 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds