(2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)propanoic acid

• ChemBase ID: 130908
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: CC(C)(C)OC[C@@H](C(=O)O)NC(=O)OCc1ccccc1
• Canonical SMILES: O=C(N[C@H](C(=O)O)COC(C)(C)C)OCc1ccccc1
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-10-12(13(17)18)16-14(19)20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m0/s1
• InChIKey: TXDGEONUWGOCJG-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(benzyloxy)carbonyl]amino}-3-(tert-butoxy)propanoic acid
• Synonyms: N-Cbz-O-tert-Butyl-L-serine; Z-Ser(tBu)-OH; N-Z-O-tert-butyl-L-serine; N-苄氧羰基-O-叔丁基-L-丝氨酸

Database IDs

• CAS Number: 1676-75-1
• EC Number: 216-827-7
• MDL Number: MFCD00038275
• Beilstein Number: 2000284
• PubChem SID: 162225186; 24890242
• PubChem CID: 1715617

CALCULATED PROPERTIES

• Acid pKa: 3.8683658
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.5978758
• LogD (pH = 7.4): -0.9955717
• Log P: 2.2340758
• Molar Refractivity: 76.2778 cm^3
• Polarizability: 30.053068 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: ≥98.0% (TLC); 95+%
• Empirical Formula (Hill Notation): C15H21NO5

DETAILS

Sigma Aldrich - 96028

Packaging
5 g in poly bottle