2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid

C17H24N2O5S — CID 154490954

IUPAC2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(C=CCCCS(=O)(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-13(17(21)22)18-16(20)15-10-7-9-14(12-15)8-5-4-6-11-25(23,24)19(2)3/h5,7-10,12-13H,4,6,11H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyJTFMYONQOPGRQW-UHFFFAOYSA-N
MW368.46 g/mol
LogP1.57
Rot. Bonds9

About 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid

2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid (PubChem CID 154490954) has the molecular formula C17H24N2O5S and a molecular weight of 368.46 g/mol. Its IUPAC name is 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid
PubChem CID154490954
Molecular FormulaC17H24N2O5S
Molecular Weight368.46 g/mol
Exact Mass368.14
IUPAC Name2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid
SMILESCC(NC(=O)c1cccc(C=CCCCS(=O)(=O)N(C)C)c1)C(=O)O
InChIInChI=1S/C17H24N2O5S/c1-13(17(21)22)18-16(20)15-10-7-9-14(12-15)8-5-4-6-11-25(23,24)19(2)3/h5,7-10,12-13H,4,6,11H2,1-3H3,(H,18,20)(H,21,22)
InChIKeyJTFMYONQOPGRQW-UHFFFAOYSA-N
XLogP1.57
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid?
The IUPAC name of 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid (CID 154490954) is 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid?
The canonical SMILES for 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid is CC(NC(=O)c1cccc(C=CCCCS(=O)(=O)N(C)C)c1)C(=O)O.
What is the InChIKey of 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid?
The InChIKey is JTFMYONQOPGRQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O5S/c1-13(17(21)22)18-16(20)15-10-7-9-14(12-15)8-5-4-6-11-25(23,24)19(2)3/h5,7-10,12-13H,4,6,11H2,1-3H3,(H,18,20)(H,21,22).
What are the key properties of 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid?
2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid has a molecular weight of 368.46 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[5-(dimethylsulfamoyl)pent-1-enyl]benzoyl]amino]propanoic acid is sourced from PubChem (CID 154490954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).