2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid

C7H13NO4S — CID 23496741

IUPAC2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
SMILESC=CC(=O)N(C)C(C)CS(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-4-7(9)8(3)6(2)5-13(10,11)12/h4,6H,1,5H2,2-3H3,(H,10,11,12)
InChIKeyRJSPTGWEHIVYPQ-UHFFFAOYSA-N
MW207.25 g/mol
LogP-0.09
Rot. Bonds4

About 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid

2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid (PubChem CID 23496741) has the molecular formula C7H13NO4S and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid.

Molecular Properties

Compound Name2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
PubChem CID23496741
Molecular FormulaC7H13NO4S
Molecular Weight207.25 g/mol
Exact Mass207.06
IUPAC Name2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid
SMILESC=CC(=O)N(C)C(C)CS(=O)(=O)O
InChIInChI=1S/C7H13NO4S/c1-4-7(9)8(3)6(2)5-13(10,11)12/h4,6H,1,5H2,2-3H3,(H,10,11,12)
InChIKeyRJSPTGWEHIVYPQ-UHFFFAOYSA-N
XLogP-0.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-N-[(2R,4E,6Z)-4-methylocta-4,6-dien-2-yl]prop-2-enamide
CID 178168015
N,N-di(propan-2-yl)prop-2-enamide;ruthenium
CID 90254621
N-ethylsulfonyl-N-methylprop-2-enamide
CID 148776379
azane;1-[methyl(prop-2-enoyl)amino]propane-2-sulfonic acid
CID 87438515
N-methyl-N-[3-[methyl(prop-2-enoyl)amino]pentyl]prop-2-enamide
CID 158816365
N-propan-2-yl-N-propylprop-2-enamide
CID 43616586
2-hydroxypropane-1-sulfonic acid;N-methylprop-2-enamide
CID 175329174
N,N-bis(1-hydroxyethyl)prop-2-enamide
CID 22665003
(2S)-3-hydroxy-2-[methyl(prop-2-enoyl)amino]propanoic acid
CID 176549351
2-[methyl(prop-2-enoyl)amino]propanamide;molecular hydrogen
CID 155589640
1-[methyl(prop-2-enoyl)amino]hexan-3-ylphosphonic acid
CID 90826851
N-methyl-N-(3-sulfanylbutyl)prop-2-enamide
CID 141133278

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid?
The IUPAC name of 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid (CID 23496741) is 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid.
What is the SMILES notation for 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid?
The canonical SMILES for 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid is C=CC(=O)N(C)C(C)CS(=O)(=O)O.
What is the InChIKey of 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid?
The InChIKey is RJSPTGWEHIVYPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO4S/c1-4-7(9)8(3)6(2)5-13(10,11)12/h4,6H,1,5H2,2-3H3,(H,10,11,12).
What are the key properties of 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid?
2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid has a molecular weight of 207.25 g/mol, XLogP of -0.09, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(prop-2-enoyl)amino]propane-1-sulfonic acid is sourced from PubChem (CID 23496741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).