3-amino-2-methyl-4-sulfobutanoic acid

C5H11NO5S — CID 21141328

IUPAC3-amino-2-methyl-4-sulfobutanoic acid
SMILESCC(C(=O)O)C(N)CS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-3(5(7)8)4(6)2-12(9,10)11/h3-4H,2,6H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyJQSBEAUSMDJHPL-UHFFFAOYSA-N
MW197.21 g/mol
LogP-1.08
Rot. Bonds4

About 3-amino-2-methyl-4-sulfobutanoic acid

3-amino-2-methyl-4-sulfobutanoic acid (PubChem CID 21141328) has the molecular formula C5H11NO5S and a molecular weight of 197.21 g/mol. Its IUPAC name is 3-amino-2-methyl-4-sulfobutanoic acid.

Molecular Properties

Compound Name3-amino-2-methyl-4-sulfobutanoic acid
PubChem CID21141328
Molecular FormulaC5H11NO5S
Molecular Weight197.21 g/mol
Exact Mass197.04
IUPAC Name3-amino-2-methyl-4-sulfobutanoic acid
SMILESCC(C(=O)O)C(N)CS(=O)(=O)O
InChIInChI=1S/C5H11NO5S/c1-3(5(7)8)4(6)2-12(9,10)11/h3-4H,2,6H2,1H3,(H,7,8)(H,9,10,11)
InChIKeyJQSBEAUSMDJHPL-UHFFFAOYSA-N
XLogP-1.08
TPSA117.69 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.21
LogP ≤ 5-1.08
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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Frequently Asked Questions

What is the IUPAC name of 3-amino-2-methyl-4-sulfobutanoic acid?
The IUPAC name of 3-amino-2-methyl-4-sulfobutanoic acid (CID 21141328) is 3-amino-2-methyl-4-sulfobutanoic acid.
What is the SMILES notation for 3-amino-2-methyl-4-sulfobutanoic acid?
The canonical SMILES for 3-amino-2-methyl-4-sulfobutanoic acid is CC(C(=O)O)C(N)CS(=O)(=O)O.
What is the InChIKey of 3-amino-2-methyl-4-sulfobutanoic acid?
The InChIKey is JQSBEAUSMDJHPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO5S/c1-3(5(7)8)4(6)2-12(9,10)11/h3-4H,2,6H2,1H3,(H,7,8)(H,9,10,11).
What are the key properties of 3-amino-2-methyl-4-sulfobutanoic acid?
3-amino-2-methyl-4-sulfobutanoic acid has a molecular weight of 197.21 g/mol, XLogP of -1.08, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-methyl-4-sulfobutanoic acid is sourced from PubChem (CID 21141328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).