4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid

C9H16N2O3S — CID 66908590

IUPAC4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid
SMILESNC(=O)CCSCC1CNCC1C(=O)O
InChIInChI=1S/C9H16N2O3S/c10-8(12)1-2-15-5-6-3-11-4-7(6)9(13)14/h6-7,11H,1-5H2,(H2,10,12)(H,13,14)
InChIKeyMWUQPTLMAWAPRK-UHFFFAOYSA-N
MW232.30 g/mol
LogP-0.48
Rot. Bonds6

About 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid

4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid (PubChem CID 66908590) has the molecular formula C9H16N2O3S and a molecular weight of 232.30 g/mol. Its IUPAC name is 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid
PubChem CID66908590
Molecular FormulaC9H16N2O3S
Molecular Weight232.30 g/mol
Exact Mass232.09
IUPAC Name4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid
SMILESNC(=O)CCSCC1CNCC1C(=O)O
InChIInChI=1S/C9H16N2O3S/c10-8(12)1-2-15-5-6-3-11-4-7(6)9(13)14/h6-7,11H,1-5H2,(H2,10,12)(H,13,14)
InChIKeyMWUQPTLMAWAPRK-UHFFFAOYSA-N
XLogP-0.48
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.30
LogP ≤ 5-0.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-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 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid (CID 66908590) is 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid is NC(=O)CCSCC1CNCC1C(=O)O.
What is the InChIKey of 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is MWUQPTLMAWAPRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O3S/c10-8(12)1-2-15-5-6-3-11-4-7(6)9(13)14/h6-7,11H,1-5H2,(H2,10,12)(H,13,14).
What are the key properties of 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid?
4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 232.30 g/mol, XLogP of -0.48, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-amino-3-oxopropyl)sulfanylmethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 66908590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).