(2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

C9H15NO4S — CID 13208340

IUPAC(2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C9H15NO4S/c1-5(4-15)8(12)10-3-6(11)2-7(10)9(13)14/h5-7,11,15H,2-4H2,1H3,(H,13,14)/t5-,6+,7+/m1/s1
InChIKeyJGJXKPWWHQGEGO-VQVTYTSYSA-N
MW233.29 g/mol
LogP-0.40
Rot. Bonds3

About (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid

(2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 13208340) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
PubChem CID13208340
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name(2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](CS)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O
InChIInChI=1S/C9H15NO4S/c1-5(4-15)8(12)10-3-6(11)2-7(10)9(13)14/h5-7,11,15H,2-4H2,1H3,(H,13,14)/t5-,6+,7+/m1/s1
InChIKeyJGJXKPWWHQGEGO-VQVTYTSYSA-N
XLogP-0.40
TPSA77.84 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 5-0.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Captopril
CID 44093
Oxaceprol
CID 65784
Epicaptopril
CID 688267
1-(3-Mercapto-2-methyl-propionyl)-pyrrolidine-2-carboxylic acid anion
CID 448982
1-((2S)-3-Mercapto-2-methyl-1-oxopropyl)-D-proline
CID 447055
1-(2-Methyl-3-sulfanylpropanoyl)proline
CID 2550
(2R)-1-[(2R)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 446549
(2S)-1-[(2S)-2-methyl-3-sulfanylpropanoyl]-4-oxopyrrolidine-2-carboxylic acid
CID 12773667
(2S)-4,4-dimethoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12821148
(2R,4R)-1-acetyl-4-hydroxypyrrolidine-2-carboxylic acid
CID 667435
Cysteinylhydroxyproline
CID 140079468
(2S,4S)-4-methoxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid
CID 12849464

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid (CID 13208340) is (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is C[C@H](CS)C(=O)N1C[C@@H](O)C[C@H]1C(=O)O.
What is the InChIKey of (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is JGJXKPWWHQGEGO-VQVTYTSYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-5(4-15)8(12)10-3-6(11)2-7(10)9(13)14/h5-7,11,15H,2-4H2,1H3,(H,13,14)/t5-,6+,7+/m1/s1.
What are the key properties of (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid?
(2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 233.29 g/mol, XLogP of -0.40, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-4-hydroxy-1-[(2S)-2-methyl-3-sulfanylpropanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 13208340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).