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67776-06-1 molecular structure
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(2S)-2-acetamido-3-methyl-3-(nitrososulfanyl)butanoic acid

ChemBase ID: 129348
Molecular Formular: C7H12N2O4S
Molecular Mass: 220.24618
Monoisotopic Mass: 220.05177787
SMILES and InChIs

SMILES:
O=C(N[C@@H](C(=O)O)C(SN=O)(C)C)C
Canonical SMILES:
O=NSC([C@H](C(=O)O)NC(=O)C)(C)C
InChI:
InChI=1S/C7H12N2O4S/c1-4(10)8-5(6(11)12)7(2,3)14-9-13/h5H,1-3H3,(H,8,10)(H,11,12)/t5-/m0/s1
InChIKey:
ZIIQCSMRQKCOCT-YFKPBYRVSA-N

Cite this record

CBID:129348 http://www.chembase.cn/molecule-129348.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2S)-2-acetamido-3-methyl-3-(nitrososulfanyl)butanoic acid
IUPAC Traditional name
(2S)-2-acetamido-3-methyl-3-(nitrososulfanyl)butanoic acid
Synonyms
N-Acetyl-3-(nitrosothio)-DL-valine
S-Nitroso-N-acetylpenicillamine
S-Nitroso-N-acetylpenicillamine
CAS Number
67776-06-1
PubChem SID
162223642
PubChem CID
6603945
CHEMBL
73188
Chemspider ID
5036251
Wikipedia Title
S-Nitroso-N-acetylpenicillamine

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.3565793  H Acceptors
H Donor LogD (pH = 5.5) -1.7327143 
LogD (pH = 7.4) -3.0171466  Log P 0.39634806 
Molar Refractivity 51.9278 cm3 Polarizability 19.724411 Å3
Polar Surface Area 95.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Risk Statements
R36/37/38 expand Show data source
Safety Statements
S26 S36 expand Show data source

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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