3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid

C13H17NO4S — CID 82326514

IUPAC3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-9-14(10-8-13(15)16)19(17,18)12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3,(H,15,16)
InChIKeyXHECTRDTNSEGBV-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.65
Rot. Bonds7

About 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid

3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid (PubChem CID 82326514) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid.

Molecular Properties

Compound Name3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
PubChem CID82326514
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid
SMILESC=CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C13H17NO4S/c1-3-9-14(10-8-13(15)16)19(17,18)12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3,(H,15,16)
InChIKeyXHECTRDTNSEGBV-UHFFFAOYSA-N
XLogP1.65
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-((4-Methylphenyl)sulfonyl)glycine
CID 70653
3-(4-Methylbenzenesulfonamido)propanoic acid
CID 266802
3-[4-(diethylsulfamoyl)phenyl]prop-2-enoic Acid
CID 2329631
3-(Benzenesulfonyl-methyl-amino)-propionic acid
CID 268539
1-[(4-Ethylphenyl)sulfonyl]piperidine-4-carboxylic acid
CID 723331
1-((4-Methylphenyl)sulfonyl)-4-piperidinecarboxylic acid
CID 737840
1-(4-Methylbenzenesulfonyl)piperidine-3-carboxylic acid
CID 2769960
3,3'-(Tosylazanediyl)dipropanoic acid
CID 79524
Ethyl 1-[(4-methylphenyl)sulfonyl]-3-azetanecarboxylate
CID 3725526
3-[4-(4-Methylphenyl)sulfonylpiperazin-1-yl]butanoic acid
CID 3708238
ethyl 1-(4-methylphenyl)sulfonyl-3,6-dihydro-2H-pyridine-5-carboxylate
CID 51359192
N-(2-carboxyethyl)-N-(phenylsulfonyl)-beta-alanine
CID 221045

Frequently Asked Questions

What is the IUPAC name of 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid?
The IUPAC name of 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid (CID 82326514) is 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid.
What is the SMILES notation for 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid?
The canonical SMILES for 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid is C=CCN(CCC(=O)O)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid?
The InChIKey is XHECTRDTNSEGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-3-9-14(10-8-13(15)16)19(17,18)12-6-4-11(2)5-7-12/h3-7H,1,8-10H2,2H3,(H,15,16).
What are the key properties of 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid?
3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid has a molecular weight of 283.35 g/mol, XLogP of 1.65, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-methylphenyl)sulfonyl-prop-2-enylamino]propanoic acid is sourced from PubChem (CID 82326514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).