3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid

C8H20N2O6S4 — CID 90113183

IUPAC3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid
SMILESCC(N)CC(SSC(CC(C)N)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H20N2O6S4/c1-5(9)3-7(19(11,12)13)17-18-8(4-6(2)10)20(14,15)16/h5-8H,3-4,9-10H2,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyCHBJZZADGUIFJA-UHFFFAOYSA-N
MW368.52 g/mol
LogP0.27
Rot. Bonds9

About 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid

3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid (PubChem CID 90113183) has the molecular formula C8H20N2O6S4 and a molecular weight of 368.52 g/mol. Its IUPAC name is 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid.

Molecular Properties

Compound Name3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid
PubChem CID90113183
Molecular FormulaC8H20N2O6S4
Molecular Weight368.52 g/mol
Exact Mass368.02
IUPAC Name3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid
SMILESCC(N)CC(SSC(CC(C)N)S(=O)(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H20N2O6S4/c1-5(9)3-7(19(11,12)13)17-18-8(4-6(2)10)20(14,15)16/h5-8H,3-4,9-10H2,1-2H3,(H,11,12,13)(H,14,15,16)
InChIKeyCHBJZZADGUIFJA-UHFFFAOYSA-N
XLogP0.27
TPSA160.78 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 50.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid?
The IUPAC name of 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid (CID 90113183) is 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid.
What is the SMILES notation for 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid?
The canonical SMILES for 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid is CC(N)CC(SSC(CC(C)N)S(=O)(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid?
The InChIKey is CHBJZZADGUIFJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H20N2O6S4/c1-5(9)3-7(19(11,12)13)17-18-8(4-6(2)10)20(14,15)16/h5-8H,3-4,9-10H2,1-2H3,(H,11,12,13)(H,14,15,16).
What are the key properties of 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid?
3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid has a molecular weight of 368.52 g/mol, XLogP of 0.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[(3-amino-1-sulfobutyl)disulfanyl]butane-1-sulfonic acid is sourced from PubChem (CID 90113183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).