2-(2-methylbutanoylamino)propane-1-sulfonate

C8H16NO4S- — CID 59180629

IUPAC2-(2-methylbutanoylamino)propane-1-sulfonate
SMILESCCC(C)C(=O)NC(C)CS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO4S/c1-4-6(2)8(10)9-7(3)5-14(11,12)13/h6-7H,4-5H2,1-3H3,(H,9,10)(H,11,12,13)/p-1
InChIKeyWSRKWMWMDMAMCN-UHFFFAOYSA-M
MW222.29 g/mol
LogP0.08
Rot. Bonds5

About 2-(2-methylbutanoylamino)propane-1-sulfonate

2-(2-methylbutanoylamino)propane-1-sulfonate (PubChem CID 59180629) has the molecular formula C8H16NO4S- and a molecular weight of 222.29 g/mol. Its IUPAC name is 2-(2-methylbutanoylamino)propane-1-sulfonate.

Molecular Properties

Compound Name2-(2-methylbutanoylamino)propane-1-sulfonate
PubChem CID59180629
Molecular FormulaC8H16NO4S-
Molecular Weight222.29 g/mol
Exact Mass222.08
IUPAC Name2-(2-methylbutanoylamino)propane-1-sulfonate
SMILESCCC(C)C(=O)NC(C)CS(=O)(=O)[O-]
InChIInChI=1S/C8H17NO4S/c1-4-6(2)8(10)9-7(3)5-14(11,12)13/h6-7H,4-5H2,1-3H3,(H,9,10)(H,11,12,13)/p-1
InChIKeyWSRKWMWMDMAMCN-UHFFFAOYSA-M
XLogP0.08
TPSA86.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.29
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Alz-801
CID 25008296
Sodium 2-[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]ethanesulfonate
CID 44370652
Valyltaurine
CID 14332601
3-[Dimethyl-[3-(2-methylpropanoylamino)propyl]azaniumyl]propane-1-sulfonate
CID 57941901
Isocaproyltaurine
CID 89595864
2-ethylsulfonyl-N-(3-methylbutan-2-yl)acetamide
CID 75414899
N-[(2R)-1-ethylsulfonylpropan-2-yl]cyclopropanecarboxamide
CID 166638056
4-(acetylsulfamoyl)-N-ethylbutanamide
CID 138964116
(2S)-2-(2,2-dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
CID 10562712
2-(2,2-Dimethylpropanoylamino)-3-methylbutane-1-sulfonic acid
CID 21607179
3-(3-Methylbutanoylamino)propane-1-sulfonic acid
CID 12083209
3-[(1S)-1-carbamoyl-2-methylpropyl]amino-1-propanesulfonic acid
CID 16035842

Frequently Asked Questions

What is the IUPAC name of 2-(2-methylbutanoylamino)propane-1-sulfonate?
The IUPAC name of 2-(2-methylbutanoylamino)propane-1-sulfonate (CID 59180629) is 2-(2-methylbutanoylamino)propane-1-sulfonate.
What is the SMILES notation for 2-(2-methylbutanoylamino)propane-1-sulfonate?
The canonical SMILES for 2-(2-methylbutanoylamino)propane-1-sulfonate is CCC(C)C(=O)NC(C)CS(=O)(=O)[O-].
What is the InChIKey of 2-(2-methylbutanoylamino)propane-1-sulfonate?
The InChIKey is WSRKWMWMDMAMCN-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H17NO4S/c1-4-6(2)8(10)9-7(3)5-14(11,12)13/h6-7H,4-5H2,1-3H3,(H,9,10)(H,11,12,13)/p-1.
What are the key properties of 2-(2-methylbutanoylamino)propane-1-sulfonate?
2-(2-methylbutanoylamino)propane-1-sulfonate has a molecular weight of 222.29 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylbutanoylamino)propane-1-sulfonate is sourced from PubChem (CID 59180629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).