1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid

C9H16N2O3S — CID 146155545

IUPAC1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCSCC(N)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H16N2O3S/c1-15-5-7(10)8(12)11-3-2-6(4-11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14)
InChIKeyKPCMNTJSCPJYOA-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.39
Rot. Bonds4

About 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid

1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid (PubChem CID 146155545) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
PubChem CID146155545
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid
SMILESCSCC(N)C(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C9H16N2O3S/c1-15-5-7(10)8(12)11-3-2-6(4-11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14)
InChIKeyKPCMNTJSCPJYOA-UHFFFAOYSA-N
XLogP-0.39
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-[2-(dimethylamino)ethylcarbamoyl]thiolane-3-carboxylic acid
CID 46201149
2-Amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-(methylsulfanyl)propan-1-one hydrochloride
CID 146050082
1-(2-Amino-3-(methylsulfanyl)propanoyl)pyrrolidine-3-carboxylic acid hydrochloride
CID 146155544
Asp-Met-Val
CID 10133320
Asp-Val-Met
CID 145454618
Met-Asp-Val
CID 145456886
Val-Asp-Met
CID 145458871
CID 139245394
CID 139245394
1-[(2S)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 63708880
1-[(2R)-2-amino-4-methylsulfanylbutanoyl]-3-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 104908481
(3S,4S)-1-[2-(carbamoylamino)-4-methylsulfanylbutanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950498
(3S,4S)-1-[4-methylsulfanyl-2-(propanoylamino)butanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120951180

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid (CID 146155545) is 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid is CSCC(N)C(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KPCMNTJSCPJYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c1-15-5-7(10)8(12)11-3-2-6(4-11)9(13)14/h6-7H,2-5,10H2,1H3,(H,13,14).
What are the key properties of 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid?
1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of -0.39, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-methylsulfanylpropanoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 146155545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).