2-amino-3-methylbutane-1-sulfonic acid

C5H13NO3S — CID 11095008

IUPAC2-amino-3-methylbutane-1-sulfonic acid
SMILESCC(C)C(N)CS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-4(2)5(6)3-10(7,8)9/h4-5H,3,6H2,1-2H3,(H,7,8,9)
InChIKeyWVIVEABPZNXWQX-UHFFFAOYSA-N
MW167.23 g/mol
LogP-0.14
Rot. Bonds3

About 2-amino-3-methylbutane-1-sulfonic acid

2-amino-3-methylbutane-1-sulfonic acid (PubChem CID 11095008) has the molecular formula C5H13NO3S and a molecular weight of 167.23 g/mol. Its IUPAC name is 2-amino-3-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-3-methylbutane-1-sulfonic acid
PubChem CID11095008
Molecular FormulaC5H13NO3S
Molecular Weight167.23 g/mol
Exact Mass167.06
IUPAC Name2-amino-3-methylbutane-1-sulfonic acid
SMILESCC(C)C(N)CS(=O)(=O)O
InChIInChI=1S/C5H13NO3S/c1-4(2)5(6)3-10(7,8)9/h4-5H,3,6H2,1-2H3,(H,7,8,9)
InChIKeyWVIVEABPZNXWQX-UHFFFAOYSA-N
XLogP-0.14
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.23
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-1-propanesulfonic acid
CID 110955
1-Amino-2-methylpropane-1-sulfonic acid
CID 315323
2-Amino-1-butanesulfonic acid
CID 222929
1,2-Dimethyl taurine
CID 15700882
Tris methyl-2-amino ethane sulfonic acid
CID 22667462
Thiaisoleucine
CID 76456073
2-Aminopropansulfinic acid
CID 122602407
(s)-2-Aminobutanesulfonic acid
CID 92161237
3-(Aminomethyl)-4-sulfanylbutane-1-sulfonic acid
CID 44343156
2-Amino-3-methylbutane-1-sulfonyl fluoride
CID 165565222
3-Amino-4-methylpentane-1-sulfonyl fluoride
CID 165762611
1-Butanesulfonic acid, 2-amino-, (R)-
CID 91712267

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methylbutane-1-sulfonic acid?
The IUPAC name of 2-amino-3-methylbutane-1-sulfonic acid (CID 11095008) is 2-amino-3-methylbutane-1-sulfonic acid.
What is the SMILES notation for 2-amino-3-methylbutane-1-sulfonic acid?
The canonical SMILES for 2-amino-3-methylbutane-1-sulfonic acid is CC(C)C(N)CS(=O)(=O)O.
What is the InChIKey of 2-amino-3-methylbutane-1-sulfonic acid?
The InChIKey is WVIVEABPZNXWQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO3S/c1-4(2)5(6)3-10(7,8)9/h4-5H,3,6H2,1-2H3,(H,7,8,9).
What are the key properties of 2-amino-3-methylbutane-1-sulfonic acid?
2-amino-3-methylbutane-1-sulfonic acid has a molecular weight of 167.23 g/mol, XLogP of -0.14, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methylbutane-1-sulfonic acid is sourced from PubChem (CID 11095008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).