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225233-99-8 molecular structure
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3-methyl-3-(nitrososulfanyl)-2-pentanamidobutanoic acid

ChemBase ID: 175523
Molecular Formular: C10H18N2O4S
Molecular Mass: 262.32592
Monoisotopic Mass: 262.09872807
SMILES and InChIs

SMILES:
N(C(=O)CCCC)C(C(SN=O)(C)C)C(=O)O
Canonical SMILES:
CCCCC(=O)NC(C(SN=O)(C)C)C(=O)O
InChI:
InChI=1S/C10H18N2O4S/c1-4-5-6-7(13)11-8(9(14)15)10(2,3)17-12-16/h8H,4-6H2,1-3H3,(H,11,13)(H,14,15)
InChIKey:
QCRZCAKMRYXQNT-UHFFFAOYSA-N

Cite this record

CBID:175523 http://www.chembase.cn/molecule-175523.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-3-(nitrososulfanyl)-2-pentanamidobutanoic acid
IUPAC Traditional name
3-methyl-3-(nitrososulfanyl)-2-pentanamidobutanoic acid
Synonyms
SNVP
3-(Nitrosothio)-N-(1-oxopentyl)valine
S-Nitroso-N-valeryl-D,L-penicillamine
CAS Number
225233-99-8
PubChem SID
164231433
PubChem CID
5232

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N548500 external link Add to cart
PubChem 5232 external link
Data Source Data ID Price
TRC
N548500 external link Add to cart Please log in.
Data Source Data ID
PubChem 5232 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6487653  H Acceptors
H Donor LogD (pH = 5.5) 0.13765559 
LogD (pH = 7.4) -1.3394008  Log P 1.9860213 
Molar Refractivity 65.7567 cm3 Polarizability 25.173197 Å3
Polar Surface Area 95.83 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Pale Green Solid expand Show data source
Melting Point
98-101°C expand Show data source
Storage Condition
-86°C Freezer expand Show data source
Storage Warning
Temperature Sensitive expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N548500 external link
Exhibits higher lipophilicity and greater stability in solution than SNAP (N522500). Its decompostion is accelerated by the presence of Cu(II) and cysteine.

REFERENCES

REFERENCES

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  • • Megson, I.L, et al.: Br. J. Pharmacol., 126, 639 (1999)
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PATENTS

PATENTS

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INTERNET

INTERNET

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