(2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

C14H17N3O4S — CID 54131269

IUPAC(2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc[nH]c1=S)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H17N3O4S/c1-8(13(19)17-7-3-5-10(17)14(20)21)16-11(18)9-4-2-6-15-12(9)22/h2,4,6,8,10H,3,5,7H2,1H3,(H,15,22)(H,16,18)(H,20,21)/t8-,10-/m0/s1
InChIKeyNUNVIEGEXPSFHZ-WPRPVWTQSA-N
MW323.37 g/mol
LogP0.94
Rot. Bonds4

About (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (PubChem CID 54131269) has the molecular formula C14H17N3O4S and a molecular weight of 323.37 g/mol. Its IUPAC name is (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
PubChem CID54131269
Molecular FormulaC14H17N3O4S
Molecular Weight323.37 g/mol
Exact Mass323.09
IUPAC Name(2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid
SMILESC[C@H](NC(=O)c1ccc[nH]c1=S)C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C14H17N3O4S/c1-8(13(19)17-7-3-5-10(17)14(20)21)16-11(18)9-4-2-6-15-12(9)22/h2,4,6,8,10H,3,5,7H2,1H3,(H,15,22)(H,16,18)(H,20,21)/t8-,10-/m0/s1
InChIKeyNUNVIEGEXPSFHZ-WPRPVWTQSA-N
XLogP0.94
TPSA102.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.37
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid (CID 54131269) is (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is C[C@H](NC(=O)c1ccc[nH]c1=S)C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NUNVIEGEXPSFHZ-WPRPVWTQSA-N. The full InChI is InChI=1S/C14H17N3O4S/c1-8(13(19)17-7-3-5-10(17)14(20)21)16-11(18)9-4-2-6-15-12(9)22/h2,4,6,8,10H,3,5,7H2,1H3,(H,15,22)(H,16,18)(H,20,21)/t8-,10-/m0/s1.
What are the key properties of (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 323.37 g/mol, XLogP of 0.94, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2S)-2-[(2-sulfanylidene-1H-pyridine-3-carbonyl)amino]propanoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 54131269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).