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62571-86-2 molecular structure
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1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

ChemBase ID: 104163
Molecular Formular: C9H15NO3S
Molecular Mass: 217.2853
Monoisotopic Mass: 217.07726435
SMILES and InChIs

SMILES:
CC(CS)C(=O)N1CCCC1C(=O)O
Canonical SMILES:
SCC(C(=O)N1CCCC1C(=O)O)C
InChI:
InChI=1S/C9H15NO3S/c1-6(5-14)8(11)10-4-2-3-7(10)9(12)13/h6-7,14H,2-5H2,1H3,(H,12,13)
InChIKey:
FAKRSMQSSFJEIM-UHFFFAOYSA-N

Cite this record

CBID:104163 http://www.chembase.cn/molecule-104163.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
IUPAC Traditional name
captopril
Synonyms
[2S]-1-[3-Mercapto-2-methylpropionyl]-L-proline
(S)-1-(3-Mercapto-2-methyl-1-oxopropyl)-L-proline
D-2-Methyl-3-mercaptopropanoyl-L-proline
SQ-14225
CAPTOPRIL
CAS Number
62571-86-2
EC Number
263-607-1
PubChem SID
162092445
PubChem CID
2550

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
MP Biomedicals
02154928 external link Add to cart Please log in.
Data Source Data ID
PubChem 2550 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 4.018635  H Acceptors
H Donor LogD (pH = 5.5) -0.7646909 
LogD (pH = 7.4) -2.422175  Log P 0.72692126 
Molar Refractivity 54.6349 cm3 Polarizability 21.422962 Å3
Polar Surface Area 57.61 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
103-104°C expand Show data source
Storage Condition
Room Temperature (15-30°C) expand Show data source
RTECS
UY0550000 expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02154928 external link
([2S]-1-[3-Mercapto-2-methyl- propionyl]-L-proline)

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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