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52-66-4 molecular structure
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2-amino-3-methyl-3-sulfanylbutanoic acid

ChemBase ID: 102680
Molecular Formular: C5H11NO2S
Molecular Mass: 149.21134
Monoisotopic Mass: 149.0510496
SMILES and InChIs

SMILES:
CC(C)(S)C(N)C(=O)O
Canonical SMILES:
NC(C(S)(C)C)C(=O)O
InChI:
InChI=1S/C5H11NO2S/c1-5(2,9)3(6)4(7)8/h3,9H,6H2,1-2H3,(H,7,8)
InChIKey:
VVNCNSJFMMFHPL-UHFFFAOYSA-N

Cite this record

CBID:102680 http://www.chembase.cn/molecule-102680.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-amino-3-methyl-3-sulfanylbutanoic acid
IUPAC Traditional name
DMC
valine, 3-mercapto-, DL-
Synonyms
β,β-Dimethyl-DL-cysteine
DL-PENICILLAMINE
DL-β,β-DIMETHYLCYSTEINE
2-amino-3-methyl-3-sulfanylbutanoic acid
2-Amino-3-mercapto-3-methylbutanoic acid
3-Mercapto-DL-valine
3,3-Dimethyl-DL-cysteine
β-Mercapto-DL-valine
DL-beta,beta-DIMETHYLCYSTEINE
DL-2-Amino-3-mercapto-3-methylbutanoic acid
DL-PENICILLAMINE
DL-Penicillamine
β,β-二甲基-DL-半胱氨酸
DL-2-氨基-3-巯基-3-甲基丁酸
DL-青霉胺
CAS Number
52-66-4
EC Number
200-147-2
MDL Number
MFCD00004856
Beilstein Number
2039817
Merck Index
147088
PubChem SID
162090200
24878576
24886986
24898596
PubChem CID
4727

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.555553  H Acceptors
H Donor LogD (pH = 5.5) -2.1465738 
LogD (pH = 7.4) -2.1542492  Log P -2.1465182 
Molar Refractivity 37.225 cm3 Polarizability 15.067698 Å3
Polar Surface Area 63.32 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
204 - 208°C expand Show data source
204-208 °C(lit.) expand Show data source
ca 212°C dec. expand Show data source
Hydrophobicity(logP)
-1.729 expand Show data source
Storage Condition
2-8°C expand Show data source
RTECS
YV9445000 expand Show data source
European Hazard Symbols
X expand Show data source
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-36/37/38 expand Show data source
R:22 expand Show data source
Safety Statements
26-36 expand Show data source
26-36/37 expand Show data source
S:36/37/39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P280H-P305+P351+P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥99% expand Show data source
≥99.0% (NT) expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
97+% expand Show data source
Grade
puriss. expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Linear Formula
(CH3)2C(SH)CH(NH2)COOH expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02102590 external link
Crystalline
Typical degradation product of penicillin antibiotics. A heavy metal chelating agent.
MP Biomedicals - 05203726 external link
MP Biomedicals Rare Chemical collection
Sigma Aldrich - 542024 external link
Packaging
25 g in glass bottle

REFERENCES

REFERENCES

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  • • Metal chelating agent.
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PATENTS

PATENTS

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INTERNET

INTERNET

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