3-[2-(propylamino)ethylsulfamoyl]propanoic acid

C8H18N2O4S — CID 62664050

IUPAC3-[2-(propylamino)ethylsulfamoyl]propanoic acid
SMILESCCCNCCNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H18N2O4S/c1-2-4-9-5-6-10-15(13,14)7-3-8(11)12/h9-10H,2-7H2,1H3,(H,11,12)
InChIKeyKHUKFKFIFRRPOW-UHFFFAOYSA-N
MW238.31 g/mol
LogP-0.62
Rot. Bonds9

About 3-[2-(propylamino)ethylsulfamoyl]propanoic acid

3-[2-(propylamino)ethylsulfamoyl]propanoic acid (PubChem CID 62664050) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[2-(propylamino)ethylsulfamoyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(propylamino)ethylsulfamoyl]propanoic acid
PubChem CID62664050
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name3-[2-(propylamino)ethylsulfamoyl]propanoic acid
SMILESCCCNCCNS(=O)(=O)CCC(=O)O
InChIInChI=1S/C8H18N2O4S/c1-2-4-9-5-6-10-15(13,14)7-3-8(11)12/h9-10H,2-7H2,1H3,(H,11,12)
InChIKeyKHUKFKFIFRRPOW-UHFFFAOYSA-N
XLogP-0.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.31
LogP ≤ 5-0.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(propylamino)ethyl]butane-1-sulfonamide
CID 62663882
2-(ethylsulfonylamino)-N-[2-(propylamino)ethyl]ethanesulfonamide
CID 120716053
4-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]butanoic acid
CID 175848152
3-[2-[ethyl(methyl)amino]ethylsulfamoyl]propanoic acid
CID 62641953
ethane;3-(propylamino)propanoic acid
CID 145416081
hexanedioic acid;N-propylpropan-1-amine
CID 88686443
3-[(4-amino-4-oxobutyl)sulfamoyl]propanoic acid
CID 60864275
7-(butylsulfonylamino)heptanoic acid
CID 24704780
3-(pent-3-ynylsulfamoyl)propanoic acid
CID 116642734
3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylsulfamoyl]propanoic acid
CID 114518059
11-(octylsulfonylamino)undecanoic acid
CID 4605614
3-(2-ethylhexylsulfamoyl)propanoic acid;2-(2-hydroxyethylamino)ethanol
CID 138402180

Frequently Asked Questions

What is the IUPAC name of 3-[2-(propylamino)ethylsulfamoyl]propanoic acid?
The IUPAC name of 3-[2-(propylamino)ethylsulfamoyl]propanoic acid (CID 62664050) is 3-[2-(propylamino)ethylsulfamoyl]propanoic acid.
What is the SMILES notation for 3-[2-(propylamino)ethylsulfamoyl]propanoic acid?
The canonical SMILES for 3-[2-(propylamino)ethylsulfamoyl]propanoic acid is CCCNCCNS(=O)(=O)CCC(=O)O.
What is the InChIKey of 3-[2-(propylamino)ethylsulfamoyl]propanoic acid?
The InChIKey is KHUKFKFIFRRPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-2-4-9-5-6-10-15(13,14)7-3-8(11)12/h9-10H,2-7H2,1H3,(H,11,12).
What are the key properties of 3-[2-(propylamino)ethylsulfamoyl]propanoic acid?
3-[2-(propylamino)ethylsulfamoyl]propanoic acid has a molecular weight of 238.31 g/mol, XLogP of -0.62, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(propylamino)ethylsulfamoyl]propanoic acid is sourced from PubChem (CID 62664050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).