2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid

C9H15NO4S — CID 139983159

IUPAC2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=C)C(=O)NC(C(C)C)S(=O)(=O)O
InChIInChI=1S/C9H15NO4S/c1-5-7(4)8(11)10-9(6(2)3)15(12,13)14/h5-6,9H,1,4H2,2-3H3,(H,10,11)(H,12,13,14)
InChIKeyIDPKOYUWOCXLTL-UHFFFAOYSA-N
MW233.29 g/mol
LogP0.71
Rot. Bonds5

About 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid

2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid (PubChem CID 139983159) has the molecular formula C9H15NO4S and a molecular weight of 233.29 g/mol. Its IUPAC name is 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid.

Molecular Properties

Compound Name2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid
PubChem CID139983159
Molecular FormulaC9H15NO4S
Molecular Weight233.29 g/mol
Exact Mass233.07
IUPAC Name2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid
SMILESC=CC(=C)C(=O)NC(C(C)C)S(=O)(=O)O
InChIInChI=1S/C9H15NO4S/c1-5-7(4)8(11)10-9(6(2)3)15(12,13)14/h5-6,9H,1,4H2,2-3H3,(H,10,11)(H,12,13,14)
InChIKeyIDPKOYUWOCXLTL-UHFFFAOYSA-N
XLogP0.71
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.29
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;hydrate
CID 141274766
azane;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 173264796
2-hydroxyethyl prop-2-enoate;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 87477027
1-(prop-2-enoylamino)ethanesulfonic acid
CID 18361641
deuterio-(1-deuterioethyl)-diethylazanium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonic acid;(prop-2-enoylamino)methanesulfonate
CID 87563300
sodium;2-methyl-1-(prop-2-enoylamino)propane-1-sulfonate;hydrate
CID 139819058
azane;2,2-dimethyl-1-(prop-2-enoylamino)propane-1-sulfonic acid
CID 174724043
1-ethenylpyrrolidin-2-one;1-[[3-(2-hydroxyethoxycarbonyl)-2-methylidenebut-3-enoyl]amino]-2-methylpropane-1-sulfonic acid
CID 88766248
sodium;1-[(5-amino-2-methylidene-5-oxopent-3-enoyl)amino]propane-1-sulfonic acid;prop-2-enoate
CID 87880986
3,3-bis(prop-2-enoylamino)pent-4-ene-2-sulfonic acid
CID 140562301
methanesulfonic acid;prop-2-enoic acid
CID 87706639
2-chloro-4-methylidenehex-5-en-3-one
CID 123798567

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid?
The IUPAC name of 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid (CID 139983159) is 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid.
What is the SMILES notation for 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid?
The canonical SMILES for 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid is C=CC(=C)C(=O)NC(C(C)C)S(=O)(=O)O.
What is the InChIKey of 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid?
The InChIKey is IDPKOYUWOCXLTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4S/c1-5-7(4)8(11)10-9(6(2)3)15(12,13)14/h5-6,9H,1,4H2,2-3H3,(H,10,11)(H,12,13,14).
What are the key properties of 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid?
2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid has a molecular weight of 233.29 g/mol, XLogP of 0.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylidenebut-3-enoylamino)propane-1-sulfonic acid is sourced from PubChem (CID 139983159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).