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5068-28-0 molecular structure
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(2S)-3-(benzylsulfanyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

ChemBase ID: 38867
Molecular Formular: C15H21NO4S
Molecular Mass: 311.39654
Monoisotopic Mass: 311.11912916
SMILES and InChIs

SMILES:
C([C@H](C(=O)O)NC(=O)OC(C)(C)C)SCc1ccccc1
Canonical SMILES:
OC(=O)[C@H](NC(=O)OC(C)(C)C)CSCc1ccccc1
InChI:
InChI=1S/C15H21NO4S/c1-15(2,3)20-14(19)16-12(13(17)18)10-21-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
InChIKey:
IFVORPLRHYROAA-GFCCVEGCSA-N

Cite this record

CBID:38867 http://www.chembase.cn/molecule-38867.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-3-(benzylsulfanyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
IUPAC Traditional name
(2S)-3-(benzylsulfanyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
Synonyms
N-[(1,1-Dimethylethoxy)carbonyl]-S-(phenylmethyl)-L-cysteine
3-(Benzylthio)-N-carboxyalanine N-tert-Butyl Ester
N-tert-Butoxycarbonyl-S-benzyl-L-cysteine
NSC 164041
N-Boc-S-benzyl-L-cysteine
Boc-S-benzyl-D-cysteine
Boc-S-benzyl-D-cysteine
Boc-D-Cys(Bzl)-OH
Boc-S-苄基-D-半胱氨酸
CAS Number
5068-28-0
102830-49-9
MDL Number
MFCD00038253
Beilstein Number
5758339
PubChem SID
161002174
24890400
PubChem CID
78754

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 78754 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.02671  H Acceptors
H Donor LogD (pH = 5.5) 1.485787 
LogD (pH = 7.4) -0.17390746  Log P 2.9696424 
Molar Refractivity 82.4094 cm3 Polarizability 32.40034 Å3
Polar Surface Area 75.63 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
86-88°C expand Show data source
Storage Condition
-20°C Freezer 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% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C15H21NO4S expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - B625895 external link
Used in peptide HIV1 enzymic synthesis.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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