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

• ChemBase ID: 156425
• Molecular Formular: C22H27NO7S
• Molecular Mass: 449.51728
• Monoisotopic Mass: 449.15082321
• SMILES: Cc1ccc(cc1)S(=O)(=O)OC[C@@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)OCc1ccccc1)COS(=O)(=O)c1ccc(cc1)C
• InChI: InChI=1S/C22H27NO7S/c1-16-10-12-18(13-11-16)31(26,27)29-15-19(23-21(25)30-22(2,3)4)20(24)28-14-17-8-6-5-7-9-17/h5-13,19H,14-15H2,1-4H3,(H,23,25)/t19-/m0/s1
• InChIKey: ITSLINPVUWRCFB-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[(4-methylbenzenesulfonyl)oxy]propanoate
• IUPAC Traditional name: benzyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-[(4-methylbenzenesulfonyl)oxy]propanoate
• Synonyms: Boc-O-tosyl-L-serine benzyl ester; Boc-L-serine benzyl ester p-toluenesulfonate (ester); Boc-Ser(Tos)-OBzl; Boc-O-甲苯磺酰基-L-丝氨酸苄酯; Boc-L-丝氨酸苄酯对甲苯磺酸酯

Database IDs

• CAS Number: 94882-74-3
• MDL Number: MFCD06411722
• PubChem SID: 162250563; 24845677
• PubChem CID: 15728412

CALCULATED PROPERTIES

• Acid pKa: 12.732214
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.300955
• LogD (pH = 7.4): 4.3009534
• Log P: 4.300955
• Molar Refractivity: 114.2384 cm^3
• Polarizability: 45.80375 Å^3
• Polar Surface Area: 108.0 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• GHS Hazard statements: H413
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: ≥97.0%
• Empirical Formula (Hill Notation): C22H27NO7S