3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid

C8H17NO5S — CID 88830332

IUPAC3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid
SMILESCC(C)CN(C)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H17NO5S/c1-6(2)4-9(3)5-7(8(10)11)15(12,13)14/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13,14)
InChIKeyCDGWVLBAUVQXCY-UHFFFAOYSA-N
MW239.29 g/mol
LogP-0.08
Rot. Bonds6

About 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid

3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid (PubChem CID 88830332) has the molecular formula C8H17NO5S and a molecular weight of 239.29 g/mol. Its IUPAC name is 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid.

Molecular Properties

Compound Name3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid
PubChem CID88830332
Molecular FormulaC8H17NO5S
Molecular Weight239.29 g/mol
Exact Mass239.08
IUPAC Name3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid
SMILESCC(C)CN(C)CC(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C8H17NO5S/c1-6(2)4-9(3)5-7(8(10)11)15(12,13)14/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13,14)
InChIKeyCDGWVLBAUVQXCY-UHFFFAOYSA-N
XLogP-0.08
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.29
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3,3,3-trifluoro-2-[[methyl(2-methylpropyl)amino]methyl]propanoic acid
CID 80996963
2-amino-4-[methyl(2-methylpropyl)amino]butanoic acid
CID 63028227
2-sulfobutanedioic acid;hydrate
CID 87187855
2-sulfohexanoic acid
CID 71380963
propane-1,2-diamine;bis(2-sulfobutanedioic acid)
CID 23212052
potassium;hydride;2-sulfobutanedioic acid
CID 173197982
4-[methyl(2-methylpropyl)sulfamoyl]benzoic acid
CID 43271840
disodium;hydride;4-(6-methylheptoxy)-4-oxo-2-sulfobutanoic acid
CID 174741661
2-(3-methylbutyl)-3-sulfobutanedioic acid
CID 57004035
dipotassium;hydride;2-sulfohexanedioic acid
CID 173413962
1-(2,2-dimethylhydrazinyl)-1-oxobutane-2-sulfonic acid
CID 174305594
2-(dimethylamino)propanoic acid;ethanesulfonic acid
CID 90221086

Frequently Asked Questions

What is the IUPAC name of 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid?
The IUPAC name of 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid (CID 88830332) is 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid.
What is the SMILES notation for 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid?
The canonical SMILES for 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid is CC(C)CN(C)CC(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid?
The InChIKey is CDGWVLBAUVQXCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO5S/c1-6(2)4-9(3)5-7(8(10)11)15(12,13)14/h6-7H,4-5H2,1-3H3,(H,10,11)(H,12,13,14).
What are the key properties of 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid?
3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid has a molecular weight of 239.29 g/mol, XLogP of -0.08, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl(2-methylpropyl)amino]-2-sulfopropanoic acid is sourced from PubChem (CID 88830332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).