methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(4-methylbenzenesulfonyl)oxy]propanoate

• ChemBase ID: 70185
• Molecular Formular: C16H23NO7S
• Molecular Mass: 373.42132
• Monoisotopic Mass: 373.11952308
• SMILES: C(=O)([C@H](COS(=O)(=O)c1ccc(C)cc1)NC(=O)OC(C)(C)C)OC
• Canonical SMILES: COC(=O)[C@@H](NC(=O)OC(C)(C)C)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C16H23NO7S/c1-11-6-8-12(9-7-11)25(20,21)23-10-13(14(18)22-5)17-15(19)24-16(2,3)4/h6-9,13H,10H2,1-5H3,(H,17,19)/t13-/m0/s1
• InChIKey: VVBLIPVUGGNLGW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(4-methylbenzenesulfonyl)oxy]propanoate
• IUPAC Traditional name: methyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-[(4-methylbenzenesulfonyl)oxy]propanoate
• Synonyms: Boc-Ser(Tos)-OMe

Database IDs

• CAS Number: 56926-94-4
• PubChem SID: 162035909
• PubChem CID: 7009424

CALCULATED PROPERTIES

• Acid pKa: 12.581489
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.5764818
• LogD (pH = 7.4): 2.5764794
• Log P: 2.5764818
• Molar Refractivity: 89.6258 cm^3
• Polarizability: 36.2916 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%