(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid

C11H17NO3S — CID 174794820

IUPAC(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=S)CC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-7(6-8(2)16)10(13)12-5-3-4-9(12)11(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)/t7?,9-/m0/s1
InChIKeyAIEUCVLNQNLUEM-NETXQHHPSA-N
MW243.33 g/mol
LogP1.48
Rot. Bonds4

About (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid

(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 174794820) has the molecular formula C11H17NO3S and a molecular weight of 243.33 g/mol. Its IUPAC name is (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
PubChem CID174794820
Molecular FormulaC11H17NO3S
Molecular Weight243.33 g/mol
Exact Mass243.09
IUPAC Name(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(=S)CC(C)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C11H17NO3S/c1-7(6-8(2)16)10(13)12-5-3-4-9(12)11(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)/t7?,9-/m0/s1
InChIKeyAIEUCVLNQNLUEM-NETXQHHPSA-N
XLogP1.48
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.33
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
(2R)-1-(2-methylpentanoyl)pyrrolidine-2-carboxylic acid
CID 78922033
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152
(2S)-1-[(2S)-3-[[(2S)-3-[(2S)-2-carboxypyrrolidin-1-yl]-2-methyl-3-oxopropyl]diselanyl]-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 53343050
(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid
CID 95198717
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2S)-1-(2-methyl-4-oxohexanethioyl)pyrrolidine-2-carboxylic acid
CID 88769616
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2R)-1-[(2S)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71589786

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid (CID 174794820) is (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid is CC(=S)CC(C)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is AIEUCVLNQNLUEM-NETXQHHPSA-N. The full InChI is InChI=1S/C11H17NO3S/c1-7(6-8(2)16)10(13)12-5-3-4-9(12)11(14)15/h7,9H,3-6H2,1-2H3,(H,14,15)/t7?,9-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 243.33 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174794820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).