1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid

C7H18N2O3S3 — CID 175821762

IUPAC1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid
SMILESCC(C)(CC(N)S(=O)(=O)O)SSCCN
InChIInChI=1S/C7H18N2O3S3/c1-7(2,14-13-4-3-8)5-6(9)15(10,11)12/h6H,3-5,8-9H2,1-2H3,(H,10,11,12)
InChIKeyADHAZHFMUBUQOI-UHFFFAOYSA-N
MW274.43 g/mol
LogP0.67
Rot. Bonds7

About 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid

1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid (PubChem CID 175821762) has the molecular formula C7H18N2O3S3 and a molecular weight of 274.43 g/mol. Its IUPAC name is 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid
PubChem CID175821762
Molecular FormulaC7H18N2O3S3
Molecular Weight274.43 g/mol
Exact Mass274.05
IUPAC Name1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid
SMILESCC(C)(CC(N)S(=O)(=O)O)SSCCN
InChIInChI=1S/C7H18N2O3S3/c1-7(2,14-13-4-3-8)5-6(9)15(10,11)12/h6H,3-5,8-9H2,1-2H3,(H,10,11,12)
InChIKeyADHAZHFMUBUQOI-UHFFFAOYSA-N
XLogP0.67
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.43
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-aminoethylsulfanyl)propane-2-sulfonic acid
CID 58599769
1-amino-4-hydroxy-3,3-bis(hydroxymethyl)butane-1-sulfonic acid
CID 21248699
ethane-1,2-diamine;methanesulfonic acid
CID 161046577
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
2-methylpropane-2-sulfonic acid;hydrofluoride
CID 87671931
2-(2-aminoethyldisulfanyl)ethanamine
CID 2915
ethanesulfonic acid;2-methylpropane-2-sulfonic acid
CID 88898016
butane-1,4-diamine;methanesulfonic acid
CID 160759082
potassium 1-aminopropane-2-sulfonic acid
CID 23077128
N-[2-(2-aminoethyldisulfanyl)ethyl]-N-(2,4-dihydroxy-3,3-dimethylbutanoyl)-2,4-dihydroxy-3,3-dimethylbutanamide
CID 87509378
1,4-diamino-2-methylbutane-1-sulfonic acid
CID 158087776
(2S,3R)-3-aminobutane-2-sulfonic acid
CID 123572619

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid?
The IUPAC name of 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid (CID 175821762) is 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid.
What is the SMILES notation for 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid?
The canonical SMILES for 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid is CC(C)(CC(N)S(=O)(=O)O)SSCCN.
What is the InChIKey of 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid?
The InChIKey is ADHAZHFMUBUQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H18N2O3S3/c1-7(2,14-13-4-3-8)5-6(9)15(10,11)12/h6H,3-5,8-9H2,1-2H3,(H,10,11,12).
What are the key properties of 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid?
1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid has a molecular weight of 274.43 g/mol, XLogP of 0.67, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-(2-aminoethyldisulfanyl)-3-methylbutane-1-sulfonic acid is sourced from PubChem (CID 175821762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).