3-(2-aminoethyldisulfanyl)butanoic acid

C6H13NO2S2 — CID 156762632

IUPAC3-(2-aminoethyldisulfanyl)butanoic acid
SMILESCC(CC(=O)O)SSCCN
InChIInChI=1S/C6H13NO2S2/c1-5(4-6(8)9)11-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)
InChIKeyIPGNCTHSYVCZKK-UHFFFAOYSA-N
MW195.31 g/mol
LogP1.19
Rot. Bonds6

About 3-(2-aminoethyldisulfanyl)butanoic acid

3-(2-aminoethyldisulfanyl)butanoic acid (PubChem CID 156762632) has the molecular formula C6H13NO2S2 and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-(2-aminoethyldisulfanyl)butanoic acid.

Molecular Properties

Compound Name3-(2-aminoethyldisulfanyl)butanoic acid
PubChem CID156762632
Molecular FormulaC6H13NO2S2
Molecular Weight195.31 g/mol
Exact Mass195.04
IUPAC Name3-(2-aminoethyldisulfanyl)butanoic acid
SMILESCC(CC(=O)O)SSCCN
InChIInChI=1S/C6H13NO2S2/c1-5(4-6(8)9)11-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9)
InChIKeyIPGNCTHSYVCZKK-UHFFFAOYSA-N
XLogP1.19
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284
4-(3-carboxypropyldisulfanyl)pentanoic acid
CID 171776176
3-(3-aminobutylsulfanyl)butanoic acid
CID 66232789
3-(2-aminoethylsulfanyl)-3-sulfanylpropanoic acid
CID 123607254
4-(2-aminoethylsulfanyl)-3-hydroxybutanoic acid
CID 82777991
3-(2-phenylethylsulfanyl)butanoic acid
CID 66137365
3-[2-(diaminomethylideneamino)ethylsulfanyl]butanoic acid
CID 118362435
hydrazine;3-methylbutanoic acid
CID 175217584
3-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66229438
3-(aminomethyl)-5-methylhexanoic acid
CID 4715169
4-amino-3-methylbutanoic acid;2-methylpropane
CID 143811203
(3R)-4-amino-3-methylbutanoic acid;hydrochloride
CID 87721123

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethyldisulfanyl)butanoic acid?
The IUPAC name of 3-(2-aminoethyldisulfanyl)butanoic acid (CID 156762632) is 3-(2-aminoethyldisulfanyl)butanoic acid.
What is the SMILES notation for 3-(2-aminoethyldisulfanyl)butanoic acid?
The canonical SMILES for 3-(2-aminoethyldisulfanyl)butanoic acid is CC(CC(=O)O)SSCCN.
What is the InChIKey of 3-(2-aminoethyldisulfanyl)butanoic acid?
The InChIKey is IPGNCTHSYVCZKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S2/c1-5(4-6(8)9)11-10-3-2-7/h5H,2-4,7H2,1H3,(H,8,9).
What are the key properties of 3-(2-aminoethyldisulfanyl)butanoic acid?
3-(2-aminoethyldisulfanyl)butanoic acid has a molecular weight of 195.31 g/mol, XLogP of 1.19, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoethyldisulfanyl)butanoic acid is sourced from PubChem (CID 156762632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).