(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid

C10H17NO4S — CID 95198717

IUPAC(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](C[S@](C)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-7(6-16(2)15)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/t7-,8+,16+/m1/s1
InChIKeyASJWZZZGAGGOQX-BJLCURGVSA-N
MW247.32 g/mol
LogP0.08
Rot. Bonds4

About (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 95198717) has the molecular formula C10H17NO4S and a molecular weight of 247.32 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID95198717
Molecular FormulaC10H17NO4S
Molecular Weight247.32 g/mol
Exact Mass247.09
IUPAC Name(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](C[S@](C)=O)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C10H17NO4S/c1-7(6-16(2)15)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/t7-,8+,16+/m1/s1
InChIKeyASJWZZZGAGGOQX-BJLCURGVSA-N
XLogP0.08
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.32
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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-(2-methyl-4-sulfanylidenepentanoyl)pyrrolidine-2-carboxylic acid
CID 174794820
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2R)-1-[(2S)-3-(2-amino-2-oxoethyl)sulfanyl-2-methylpropanoyl]pyrrolidine-2-carboxylic acid
CID 71589786
(2S)-1-[(2R)-2-methyldecanoyl]pyrrolidine-2-carboxylic acid
CID 102411340
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid (CID 95198717) is (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](C[S@](C)=O)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is ASJWZZZGAGGOQX-BJLCURGVSA-N. The full InChI is InChI=1S/C10H17NO4S/c1-7(6-16(2)15)9(12)11-5-3-4-8(11)10(13)14/h7-8H,3-6H2,1-2H3,(H,13,14)/t7-,8+,16+/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 247.32 g/mol, XLogP of 0.08, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 95198717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).