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47173-80-8 molecular structure
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(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 and InChIs

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

Cite this record

CBID:39168 http://www.chembase.cn/molecule-39168.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
47173-80-8
MDL Number
MFCD00038248
Beilstein Number
2665080
PubChem SID
161002475
24849064
PubChem CID
2733693

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Polarizability 30.053162 Å3 Polar Surface Area 84.86 Å2
Rotatable Bonds Lipinski's Rule of Five true 
Acid pKa 3.9243522  H Acceptors
H Donor LogD (pH = 5.5) 0.65184385 
LogD (pH = 7.4) -0.9667642  Log P 2.2340758 
Molar Refractivity 76.2778 cm3

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
60-63°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98.0% (HPLC) expand Show data source
99% expand Show data source
Empirical Formula (Hill Notation)
C15H21NO5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15078 external link
Packaging
5 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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