methyl (2S)-2-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]-3-[(4-methylbenzenesulfonyl)oxy]propanoate

• ChemBase ID: 288939
• Molecular Formular: C16H23NO7S
• Molecular Mass: 373.42132
• Monoisotopic Mass: 373.11952308
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H](C(=O)OC)/N=C(\O)/OC(C)(C)C
• Canonical SMILES: COC(=O)[C@@H](/N=C(/OC(C)(C)C)\O)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-[(E)-[(tert-butoxy)(hydroxy)methylidene]amino]-3-[(4-methylbenzenesulfonyl)oxy]propanoate
• IUPAC Traditional name: methyl (2S)-2-[(E)-[tert-butoxy(hydroxy)methylidene]amino]-3-[(4-methylbenzenesulfonyl)oxy]propanoate
• Synonyms: Boc-Ser(Tos)-OMe

Database IDs

• CAS Number: 56926-94-4
• PubChem SID: 180674470
• PubChem CID: 7009424

CALCULATED PROPERTIES

• Acid pKa: 3.4269445
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.3012227
• LogD (pH = 7.4): -0.03292934
• Log P: 3.3630192
• Molar Refractivity: 90.4164 cm^3
• Polarizability: 36.250504 Å^3
• Polar Surface Area: 111.49 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%