3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid

C8H13NO5S — CID 21395622

IUPAC3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid
SMILESC#CC(C)CNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H13NO5S/c1-3-6(2)4-9-5-7(8(10)11)15(12,13)14/h1,6-7,9H,4-5H2,2H3,(H,10,11)(H,12,13,14)
InChIKeyUYOJFDLEKZKNNA-UHFFFAOYSA-N
MW235.26 g/mol
LogP-0.81
Rot. Bonds6

About 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid

3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid (PubChem CID 21395622) has the molecular formula C8H13NO5S and a molecular weight of 235.26 g/mol. Its IUPAC name is 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid
PubChem CID21395622
Molecular FormulaC8H13NO5S
Molecular Weight235.26 g/mol
Exact Mass235.05
IUPAC Name3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid
SMILESC#CC(C)CNCC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H13NO5S/c1-3-6(2)4-9-5-7(8(10)11)15(12,13)14/h1,6-7,9H,4-5H2,2H3,(H,10,11)(H,12,13,14)
InChIKeyUYOJFDLEKZKNNA-UHFFFAOYSA-N
XLogP-0.81
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.26
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid?
The IUPAC name of 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid (CID 21395622) is 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid.
What is the SMILES notation for 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid?
The canonical SMILES for 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid is C#CC(C)CNCC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid?
The InChIKey is UYOJFDLEKZKNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO5S/c1-3-6(2)4-9-5-7(8(10)11)15(12,13)14/h1,6-7,9H,4-5H2,2H3,(H,10,11)(H,12,13,14).
What are the key properties of 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid?
3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid has a molecular weight of 235.26 g/mol, XLogP of -0.81, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylbut-3-ynylamino)-2-sulfopropanoic acid is sourced from PubChem (CID 21395622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).