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15537-71-0 molecular structure
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(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid

ChemBase ID: 131586
Molecular Formular: C7H13NO3S
Molecular Mass: 191.24802
Monoisotopic Mass: 191.06161428
SMILES and InChIs

SMILES:
CC(=O)N[C@@H](C(=O)O)C(C)(C)S
Canonical SMILES:
CC(=O)N[C@H](C(S)(C)C)C(=O)O
InChI:
InChI=1S/C7H13NO3S/c1-4(9)8-5(6(10)11)7(2,3)12/h5,12H,1-3H3,(H,8,9)(H,10,11)/t5-/m0/s1
InChIKey:
MNNBCKASUFBXCO-YFKPBYRVSA-N

Cite this record

CBID:131586 http://www.chembase.cn/molecule-131586.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-acetamido-3-methyl-3-sulfanylbutanoic acid
IUPAC Traditional name
N-acetylpenicillamine
Synonyms
N-Acetyl-3-mercapto-D-valine
N-Acetyl-D-penicillamine
N-Acetylpenicillamine
N-Acetyl-3-mercaptovaline
N-Acetyl-D-penicillamine
CAS Number
15537-71-0
EC Number
239-585-4
MDL Number
MFCD00078887
Beilstein Number
1724742
PubChem SID
162225864
PubChem CID
65532

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 65532 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.0109563  H Acceptors
H Donor LogD (pH = 5.5) -1.5647984 
LogD (pH = 7.4) -3.2200093  Log P -0.06580952 
Molar Refractivity 46.6688 cm3 Polarizability 18.48424 Å3
Polar Surface Area 66.4 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - A5678 external link
Application
Chiral reagent for precolumn derivatization of enantiomeric amino acids or amino alcohols
Toronto Research Chemicals - A187365 external link
Protected Penicillamin.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Klingstroem, J., et al.: Eur. J. Immunol., 36, 2649 (2006)
  • • Atyabi, F., et al.: J. Nanosci. Nanotechnol., 9, 4593 (2006)
  • • Yip, K., et al.: Brit. J. Pharmacol., 156, 1279 (2006)
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PATENTS

PATENTS

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INTERNET

INTERNET

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