(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid

C8H13NO3S — CID 13208313

IUPAC(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCSCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C8H13NO3S/c1-13-5-7(10)9-4-2-3-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyRGIDFOFMDYZYTR-LURJTMIESA-N
MW203.26 g/mol
LogP0.43
Rot. Bonds3

About (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid (PubChem CID 13208313) has the molecular formula C8H13NO3S and a molecular weight of 203.26 g/mol. Its IUPAC name is (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
PubChem CID13208313
Molecular FormulaC8H13NO3S
Molecular Weight203.26 g/mol
Exact Mass203.06
IUPAC Name(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid
SMILESCSCC(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C8H13NO3S/c1-13-5-7(10)9-4-2-3-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1
InChIKeyRGIDFOFMDYZYTR-LURJTMIESA-N
XLogP0.43
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.26
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 43209800
(2S)-1-(2-tert-butylsulfanylacetyl)pyrrolidine-2-carboxylic acid
CID 28777898
(2S)-1-(3-methylsulfanylpropanoyl)piperidine-2-carboxylic acid
CID 28778059
1-(2-methoxyacetyl)pyrrolidine-2-carboxylic acid
CID 16773864
(2S)-1-(2-aminoacetyl)pyrrolidine-2-carboxylic acid;hydrochloride
CID 68940110
1-(3-oxopentanoyl)pyrrolidine-2-carboxylic acid
CID 59676020
(2S)-1-[5-[(2S)-2-carboxypyrrolidin-1-yl]-3,3-dimethyl-5-oxopentanoyl]pyrrolidine-2-carboxylic acid
CID 10861156
(2S)-1-(3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 10535993
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
1-[2-(3-methylbutylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 119356353
(2R)-1-[2-(2-methoxyethylsulfanyl)acetyl]pyrrolidine-2-carboxylic acid
CID 78921993
(2R)-1-(2-aminoacetyl)piperidine-2-carboxylic acid
CID 79034620

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid (CID 13208313) is (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid is CSCC(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
The InChIKey is RGIDFOFMDYZYTR-LURJTMIESA-N. The full InChI is InChI=1S/C8H13NO3S/c1-13-5-7(10)9-4-2-3-6(9)8(11)12/h6H,2-5H2,1H3,(H,11,12)/t6-/m0/s1.
What are the key properties of (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid has a molecular weight of 203.26 g/mol, XLogP of 0.43, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methylsulfanylacetyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13208313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).