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23680-31-1 molecular structure
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(2S)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 39171
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-/m0/s1
InChIKey:
DMBKPDOAQVGTST-LBPRGKRZSA-N

Cite this record

CBID:39171 http://www.chembase.cn/molecule-39171.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(benzyloxy)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-(benzyloxy)-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
Boc-O-benzyl-L-serine
Boc-Ser(Bzl)-OH
N-Boc-O-Benzyl-L-serine
Boc-L-Ser(OBzl)-OH
Boc-Ser(Bzl)-OH
N-(tert-Butoxycarbonyl)-O-benzyl-L-serine
N-α-t-BOC-O-BENZYL-L-SERINE
N-(叔丁氧羰基)-O-苄基-L-丝氨酸
Boc-O-苄基-L-丝氨酸
CAS Number
23680-31-1
EC Number
245-820-1
MDL Number
MFCD00066063
Beilstein Number
3064461
PubChem SID
24849386
161002478
PubChem CID
90234

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
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 Polarizability 30.053162 Å3
Polar Surface Area 84.86 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
58-60 °C(lit.) expand Show data source
Optical Rotation
[α]20/D +20±1°, c = 2% in ethanol: water (4:1) expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
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
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥99.0% (T) expand Show data source
95+% expand Show data source
Certificate of Analysis
Download expand Show data source
Linear Formula
C6H5CH2OCH2CH(COOH)NHCOOC(CH3)3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15390 external link
Packaging
5, 25 g in poly bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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