(2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C9H14N2O4S — CID 174915963

IUPAC(2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C(S)N=O
InChIInChI=1S/C9H14N2O4S/c1-5(7(16)10-15)8(12)11-4-2-3-6(11)9(13)14/h5-7,16H,2-4H2,1H3,(H,13,14)/t5-,6+,7?/m1/s1
InChIKeyQWVNXGNBBOIROY-JEAXJGTLSA-N
MW246.29 g/mol
LogP0.72
Rot. Bonds4

About (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 174915963) has the molecular formula C9H14N2O4S and a molecular weight of 246.29 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID174915963
Molecular FormulaC9H14N2O4S
Molecular Weight246.29 g/mol
Exact Mass246.07
IUPAC Name(2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C(S)N=O
InChIInChI=1S/C9H14N2O4S/c1-5(7(16)10-15)8(12)11-4-2-3-6(11)9(13)14/h5-7,16H,2-4H2,1H3,(H,13,14)/t5-,6+,7?/m1/s1
InChIKeyQWVNXGNBBOIROY-JEAXJGTLSA-N
XLogP0.72
TPSA87.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.29
LogP ≤ 50.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2,3-dimethylbutanoyl)pyrrolidine-2-carboxylic acid
CID 78955955
1-(2,3-dihydroxybutanoyl)pyrrolidine-2-carboxylic acid
CID 56605024
1-(2-hydroxypropanoyl)pyrrolidine-2-carboxylic acid
CID 12919062
(2S)-1-[(2R)-2-chloropropanoyl]pyrrolidine-2-carboxylic acid
CID 10845919
(2R)-1-(2-aminopropanoyl)pyrrolidine-2-carboxylic acid
CID 23423034
(2S)-1-[2-(disulfanyl)propanoyl]pyrrolidine-2-carboxylic acid
CID 58153789
(2S)-1-[(2S)-2-aminopropanoyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 12718469
1-(3-amino-2-methyl-3-phenylpropanoyl)pyrrolidine-2-carboxylic acid
CID 80552235
(2S)-1-(2-amino-3-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 12919066
1-(2-methylbutanoyl)pyrrolidine-2-carboxylic acid
CID 16781860
1-[2-[(3-oxo-2-sulfanylbutanoyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
CID 88663408
1-[(2S)-2-methyl-3-methylsulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 69024152

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 174915963) is (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)C(S)N=O.
What is the InChIKey of (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QWVNXGNBBOIROY-JEAXJGTLSA-N. The full InChI is InChI=1S/C9H14N2O4S/c1-5(7(16)10-15)8(12)11-4-2-3-6(11)9(13)14/h5-7,16H,2-4H2,1H3,(H,13,14)/t5-,6+,7?/m1/s1.
What are the key properties of (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 246.29 g/mol, XLogP of 0.72, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-methyl-3-nitroso-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 174915963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).