benzyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate

• ChemBase ID: 141975
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: CC(C)(C)OC(=O)N[C@@H](CO)C(=O)OCc1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)OCc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(9-17)13(18)20-10-11-7-5-4-6-8-11/h4-8,12,17H,9-10H2,1-3H3,(H,16,19)/t12-/m0/s1
• InChIKey: BQADRZHPZVQGCW-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: benzyl (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-hydroxypropanoate
• IUPAC Traditional name: benzyl (2S)-2-[(tert-butoxycarbonyl)amino]-3-hydroxypropanoate
• Synonyms: (S)-Benzyl 2-((tert-butoxycarbonyl)amino)-3-hydroxypropanoate; Boc-L-serine benzyl ester; Boc-Ser-OBzl; Boc-L-丝氨酸苄酯

Database IDs

• CAS Number: 59524-02-6
• MDL Number: MFCD00076983
• PubChem SID: 24850202; 162236207
• PubChem CID: 7018792

CALCULATED PROPERTIES

• Acid pKa: 13.20942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7368432
• LogD (pH = 7.4): 1.7368426
• Log P: 1.7368432
• Molar Refractivity: 76.2957 cm^3
• Polarizability: 30.227781 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0%; 95+%
• Empirical Formula (Hill Notation): C15H21NO5

DETAILS

Sigma Aldrich - 16726

Packaging
1, 5 g in poly bottle