4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid

C10H21NO2S2 — CID 175718747

IUPAC4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid
SMILESCCN(CCCC(=O)O)SSC(C)(C)C
InChIInChI=1S/C10H21NO2S2/c1-5-11(8-6-7-9(12)13)15-14-10(2,3)4/h5-8H2,1-4H3,(H,12,13)
InChIKeyQWCMBXDYDJSJFR-UHFFFAOYSA-N
MW251.42 g/mol
LogP3.27
Rot. Bonds7

About 4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid

4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid (PubChem CID 175718747) has the molecular formula C10H21NO2S2 and a molecular weight of 251.42 g/mol. Its IUPAC name is 4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid.

Molecular Properties

Compound Name4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid
PubChem CID175718747
Molecular FormulaC10H21NO2S2
Molecular Weight251.42 g/mol
Exact Mass251.10
IUPAC Name4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid
SMILESCCN(CCCC(=O)O)SSC(C)(C)C
InChIInChI=1S/C10H21NO2S2/c1-5-11(8-6-7-9(12)13)15-14-10(2,3)4/h5-8H2,1-4H3,(H,12,13)
InChIKeyQWCMBXDYDJSJFR-UHFFFAOYSA-N
XLogP3.27
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.42
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[(tert-butyldisulfanyl)-ethylamino]butanoic 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-[(tert-butyldisulfanyl)-ethylamino]butanoic acid?
The IUPAC name of 4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid (CID 175718747) is 4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid.
What is the SMILES notation for 4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid?
The canonical SMILES for 4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid is CCN(CCCC(=O)O)SSC(C)(C)C.
What is the InChIKey of 4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid?
The InChIKey is QWCMBXDYDJSJFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO2S2/c1-5-11(8-6-7-9(12)13)15-14-10(2,3)4/h5-8H2,1-4H3,(H,12,13).
What are the key properties of 4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid?
4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid has a molecular weight of 251.42 g/mol, XLogP of 3.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(tert-butyldisulfanyl)-ethylamino]butanoic acid is sourced from PubChem (CID 175718747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).