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19746-37-3 molecular structure
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(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(acetamidomethyl)sulfanyl]propanoic acid

ChemBase ID: 130984
Molecular Formular: C11H20N2O5S
Molecular Mass: 292.3519
Monoisotopic Mass: 292.10929275
SMILES and InChIs

SMILES:
CC(=O)NCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
Canonical SMILES:
CC(=O)NCSC[C@@H](C(=O)O)NC(=O)OC(C)(C)C
InChI:
InChI=1S/C11H20N2O5S/c1-7(14)12-6-19-5-8(9(15)16)13-10(17)18-11(2,3)4/h8H,5-6H2,1-4H3,(H,12,14)(H,13,17)(H,15,16)/t8-/m0/s1
InChIKey:
HLCTYBOTPCIHTG-QMMMGPOBSA-N

Cite this record

CBID:130984 http://www.chembase.cn/molecule-130984.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-[(acetamidomethyl)sulfanyl]propanoic acid
IUPAC Traditional name
(2R)-2-[(tert-butoxycarbonyl)amino]-3-[(acetamidomethyl)sulfanyl]propanoic acid
Synonyms
Boc-S-acetamidomethyl-L-cysteine
Boc-Cys(Acm)-OH
Boc-S-乙酰氨甲基-L-半胱氨酸
CAS Number
19746-37-3
EC Number
243-267-0
MDL Number
MFCD00038252
Beilstein Number
2058303
PubChem SID
162225262
24849372
PubChem CID
88223

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 88223 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.8611197  H Acceptors
H Donor LogD (pH = 5.5) -1.6270258 
LogD (pH = 7.4) -3.2170782  Log P 0.01616717 
Molar Refractivity 70.2851 cm3 Polarizability 27.8373 Å3
Polar Surface Area 104.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
111-114 °C expand Show data source
Optical Rotation
[α]20/D -36.5±1.5°, c = 1% in H2O expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥96.0% (T) expand Show data source
Linear Formula
CH3CONHCH2SCH2CH(COOH)NHCOOC(CH3)3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 15376 external link
Packaging
5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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