(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

C10H14N2O3S — CID 14036337

IUPAC(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](C#N)C[C@H]1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-6(5-16)9(13)12-4-7(3-11)2-8(12)10(14)15/h6-8,16H,2,4-5H2,1H3,(H,14,15)/t6?,7-,8+/m1/s1
InChIKeyVAPGYGMLNHLVHV-VVXQKDJTSA-N
MW242.30 g/mol
LogP0.38
Rot. Bonds3

About (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid

(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (PubChem CID 14036337) has the molecular formula C10H14N2O3S and a molecular weight of 242.30 g/mol. Its IUPAC name is (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
PubChem CID14036337
Molecular FormulaC10H14N2O3S
Molecular Weight242.30 g/mol
Exact Mass242.07
IUPAC Name(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
SMILESCC(CS)C(=O)N1C[C@@H](C#N)C[C@H]1C(=O)O
InChIInChI=1S/C10H14N2O3S/c1-6(5-16)9(13)12-4-7(3-11)2-8(12)10(14)15/h6-8,16H,2,4-5H2,1H3,(H,14,15)/t6?,7-,8+/m1/s1
InChIKeyVAPGYGMLNHLVHV-VVXQKDJTSA-N
XLogP0.38
TPSA81.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.30
LogP ≤ 50.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S,4S)-1-(2-methyl-3-sulfanylpropanoyl)-4-sulfanylpyrrolidine-2-carboxylic acid
CID 14036345
(2S,4S)-4-cyanopyrrolidine-1,2-dicarboxylic acid
CID 91519767
(2S,4R)-4-cyclohexyl-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 10086124
(2S,4R)-1-(2-methyl-3-sulfanylpropanoyl)-4-prop-2-enoxypyrrolidine-2-carboxylic acid
CID 54259808
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-phenylpyrrolidine-2-carboxylic acid
CID 88746785
(2S)-4-(2-hydroxyphenyl)-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid
CID 88747419
(2S,4S)-4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842641
4-cyano-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 14842640
(2S,4S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-(2,3,4,5,6-pentadeuteriophenyl)sulfanylpyrrolidine-2-carboxylic acid
CID 46783274
(2S)-1-(2-methyl-3-sulfanylpropanoyl)-4-(thiophen-3-ylmethyl)pyrrolidine-2-carboxylic acid
CID 88747234
methyl (2S,4R)-1-[(2S)-2-amino-3-methylbutanoyl]-4-cyanopyrrolidine-2-carboxylate
CID 140904806
(2S,4R)-1-(4-carboxy-2-methylbutanoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 70609607

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid (CID 14036337) is (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is CC(CS)C(=O)N1C[C@@H](C#N)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VAPGYGMLNHLVHV-VVXQKDJTSA-N. The full InChI is InChI=1S/C10H14N2O3S/c1-6(5-16)9(13)12-4-7(3-11)2-8(12)10(14)15/h6-8,16H,2,4-5H2,1H3,(H,14,15)/t6?,7-,8+/m1/s1.
What are the key properties of (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid?
(2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid has a molecular weight of 242.30 g/mol, XLogP of 0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-cyano-1-(2-methyl-3-sulfanylpropanoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 14036337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).