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

• ChemBase ID: 39168
• Molecular Formular: C15H21NO5
• Molecular Mass: 295.33094
• Monoisotopic Mass: 295.14197278
• SMILES: [C@@H](COCc1ccccc1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](NC(=O)OC(C)(C)C)COCc1ccccc1
• InChI: InChI=1S/C15H21NO5/c1-15(2,3)21-14(19)16-12(13(17)18)10-20-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
• InChIKey: DMBKPDOAQVGTST-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-O-benzyl-D-serine; Boc-(R)-2-amino-3-benzyloxypropionic acid; Boc-D-Ser(Bzl)-OH; Boc-D-Ser(Bzl)-OH; N-tert-Butoxycarbonyl-O-benzyl-D-serine; N-Boc-O-benzyl-D-serine; Boc-O-苄基-D-丝氨酸; N-Boc-O-苄基-D-丝氨酸

Database IDs

• CAS Number: 47173-80-8
• MDL Number: MFCD00038248
• Beilstein Number: 2665080
• PubChem SID: 161002475; 24849064
• PubChem CID: 2733693

CALCULATED PROPERTIES

• Polarizability: 30.053162 Å^3
• Polar Surface Area: 84.86 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true
• Acid pKa: 3.9243522
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.65184385
• LogD (pH = 7.4): -0.9667642
• Log P: 2.2340758
• Molar Refractivity: 76.2778 cm^3

PROPERTIES

Physical Property

• Melting Point: 60-63°C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC); 99%
• Empirical Formula (Hill Notation): C15H21NO5

DETAILS

Sigma Aldrich - 15078

Packaging
5 g in poly bottle