1,4-diamino-2-methylbutane-1-sulfonic acid

C5H14N2O3S — CID 158087776

IUPAC1,4-diamino-2-methylbutane-1-sulfonic acid
SMILESCC(CCN)C(N)S(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c1-4(2-3-6)5(7)11(8,9)10/h4-5H,2-3,6-7H2,1H3,(H,8,9,10)
InChIKeyFNSLLCRRTUHACC-UHFFFAOYSA-N
MW182.25 g/mol
LogP-0.86
Rot. Bonds4

About 1,4-diamino-2-methylbutane-1-sulfonic acid

1,4-diamino-2-methylbutane-1-sulfonic acid (PubChem CID 158087776) has the molecular formula C5H14N2O3S and a molecular weight of 182.25 g/mol. Its IUPAC name is 1,4-diamino-2-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name1,4-diamino-2-methylbutane-1-sulfonic acid
PubChem CID158087776
Molecular FormulaC5H14N2O3S
Molecular Weight182.25 g/mol
Exact Mass182.07
IUPAC Name1,4-diamino-2-methylbutane-1-sulfonic acid
SMILESCC(CCN)C(N)S(=O)(=O)O
InChIInChI=1S/C5H14N2O3S/c1-4(2-3-6)5(7)11(8,9)10/h4-5H,2-3,6-7H2,1H3,(H,8,9,10)
InChIKeyFNSLLCRRTUHACC-UHFFFAOYSA-N
XLogP-0.86
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.25
LogP ≤ 5-0.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

sodium;1,4-diamino-2-methylbutane-1-sulfonic acid;hydride
CID 174769406
4-aminobutane-2-sulfonic acid;phosphoric acid
CID 175430155
(2R)-1-aminopropane-2-sulfonic acid
CID 55285188
13-aminotridecane-2-sulfonic acid
CID 142636781
potassium 1-aminopropane-2-sulfonic acid
CID 23077128
3,5-diaminopentane-1-sulfonic acid
CID 87163288
(Z)-4,7-diamino-5-methylhept-2-ene-3-thiol
CID 89154085
4-aminobutane-2-sulfonamide;hydrochloride
CID 170912790
1-(2-aminoethylsulfanyl)propane-2-sulfonic acid
CID 58599769
(2R,3S)-5-amino-2,3-dimethylpentan-1-ol
CID 174320236
4-amino-1-methoxy-1-oxobutane-2-sulfonic acid
CID 129196410
1,6-diaminohexane-3-sulfonic acid
CID 19767334

Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-2-methylbutane-1-sulfonic acid?
The IUPAC name of 1,4-diamino-2-methylbutane-1-sulfonic acid (CID 158087776) is 1,4-diamino-2-methylbutane-1-sulfonic acid.
What is the SMILES notation for 1,4-diamino-2-methylbutane-1-sulfonic acid?
The canonical SMILES for 1,4-diamino-2-methylbutane-1-sulfonic acid is CC(CCN)C(N)S(=O)(=O)O.
What is the InChIKey of 1,4-diamino-2-methylbutane-1-sulfonic acid?
The InChIKey is FNSLLCRRTUHACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H14N2O3S/c1-4(2-3-6)5(7)11(8,9)10/h4-5H,2-3,6-7H2,1H3,(H,8,9,10).
What are the key properties of 1,4-diamino-2-methylbutane-1-sulfonic acid?
1,4-diamino-2-methylbutane-1-sulfonic acid has a molecular weight of 182.25 g/mol, XLogP of -0.86, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-2-methylbutane-1-sulfonic acid is sourced from PubChem (CID 158087776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).