2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid

C5H13NO4S — CID 88674766

IUPAC2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid
SMILESCC(CO)C(N)CS(=O)(=O)O
InChIInChI=1S/C5H13NO4S/c1-4(2-7)5(6)3-11(8,9)10/h4-5,7H,2-3,6H2,1H3,(H,8,9,10)
InChIKeyNZHSXNWMWQQBQX-UHFFFAOYSA-N
MW183.23 g/mol
LogP-1.17
Rot. Bonds4

About 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid

2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid (PubChem CID 88674766) has the molecular formula C5H13NO4S and a molecular weight of 183.23 g/mol. Its IUPAC name is 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid.

Molecular Properties

Compound Name2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid
PubChem CID88674766
Molecular FormulaC5H13NO4S
Molecular Weight183.23 g/mol
Exact Mass183.06
IUPAC Name2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid
SMILESCC(CO)C(N)CS(=O)(=O)O
InChIInChI=1S/C5H13NO4S/c1-4(2-7)5(6)3-11(8,9)10/h4-5,7H,2-3,6H2,1H3,(H,8,9,10)
InChIKeyNZHSXNWMWQQBQX-UHFFFAOYSA-N
XLogP-1.17
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.23
LogP ≤ 5-1.17
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

2-amino-3-hydroxybutane-1-sulfonic acid
CID 15294686
3-amino-2-methyl-4-sulfobutanoic acid
CID 21141328
methanamine;2-methylpropane-1-sulfonic acid
CID 172748561
4-amino-2-methylpentane-1-sulfonic acid
CID 89285888
2-sulfanylpropane-1-sulfonic acid
CID 14389616
CID 87204647
CID 87204647
1-hydroxypropane-2-sulfonic acid;λ2-stannane
CID 175490512
2-aminopropan-1-ol;hydrofluoride
CID 22617394
2-amino-2-methylpropan-1-ol;2-hydroxypropane-1-sulfonic acid
CID 87716650
propane-1,2-diol;sulfuric acid
CID 87528272
propane-1,2-diol;sulfuric acid
CID 173459589
2,3-dimethyl-4-sulfobutanoic acid
CID 82254181

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid?
The IUPAC name of 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid (CID 88674766) is 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid.
What is the SMILES notation for 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid?
The canonical SMILES for 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid is CC(CO)C(N)CS(=O)(=O)O.
What is the InChIKey of 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid?
The InChIKey is NZHSXNWMWQQBQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H13NO4S/c1-4(2-7)5(6)3-11(8,9)10/h4-5,7H,2-3,6H2,1H3,(H,8,9,10).
What are the key properties of 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid?
2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid has a molecular weight of 183.23 g/mol, XLogP of -1.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-hydroxy-3-methylbutane-1-sulfonic acid is sourced from PubChem (CID 88674766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).