4-[3-(methanesulfonamido)propylamino]butanoic acid

C8H18N2O4S — CID 106336425

IUPAC4-[3-(methanesulfonamido)propylamino]butanoic acid
SMILESCS(=O)(=O)NCCCNCCCC(=O)O
InChIInChI=1S/C8H18N2O4S/c1-15(13,14)10-7-3-6-9-5-2-4-8(11)12/h9-10H,2-7H2,1H3,(H,11,12)
InChIKeyQJUUFHRCUMBUIJ-UHFFFAOYSA-N
MW238.31 g/mol
LogP-0.62
Rot. Bonds9

About 4-[3-(methanesulfonamido)propylamino]butanoic acid

4-[3-(methanesulfonamido)propylamino]butanoic acid (PubChem CID 106336425) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 4-[3-(methanesulfonamido)propylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-(methanesulfonamido)propylamino]butanoic acid
PubChem CID106336425
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name4-[3-(methanesulfonamido)propylamino]butanoic acid
SMILESCS(=O)(=O)NCCCNCCCC(=O)O
InChIInChI=1S/C8H18N2O4S/c1-15(13,14)10-7-3-6-9-5-2-4-8(11)12/h9-10H,2-7H2,1H3,(H,11,12)
InChIKeyQJUUFHRCUMBUIJ-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

2-[4-(methanesulfonamido)butylamino]acetic acid
CID 169025259
4-(3-carboxypropylamino)butanoic acid
CID 4072500
6-[3-(methanesulfonamido)propylcarbamoylamino]-6-oxohexanoic acid
CID 106340011
N-[3-(pentylamino)propyl]methanesulfonamide
CID 106333021
4-[2-[11-[2-(3-carboxypropylamino)ethylamino]undecylamino]ethylamino]butanoic acid
CID 87391029
15-(3-carboxypropylamino)pentadecanoic acid
CID 87379366
4-[2-[2-[2-(propylamino)ethylamino]ethylamino]ethylamino]butanoic acid
CID 175848152
2-[2-[[3-(methanesulfonamido)propylamino]methyl]phenyl]acetic acid
CID 106336801
4-(2-sulfamoylethylamino)butanoic acid
CID 114385317
4-[2-[2-[2-[4-(methylamino)butylamino]ethylamino]ethylamino]ethylamino]butanoic acid
CID 168831569
4-[(4-methoxy-4-oxobutyl)amino]butanoic acid
CID 139888388
N-[3-(4,4,4-trifluorobutylamino)propyl]methanesulfonamide
CID 106336415

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methanesulfonamido)propylamino]butanoic acid?
The IUPAC name of 4-[3-(methanesulfonamido)propylamino]butanoic acid (CID 106336425) is 4-[3-(methanesulfonamido)propylamino]butanoic acid.
What is the SMILES notation for 4-[3-(methanesulfonamido)propylamino]butanoic acid?
The canonical SMILES for 4-[3-(methanesulfonamido)propylamino]butanoic acid is CS(=O)(=O)NCCCNCCCC(=O)O.
What is the InChIKey of 4-[3-(methanesulfonamido)propylamino]butanoic acid?
The InChIKey is QJUUFHRCUMBUIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-15(13,14)10-7-3-6-9-5-2-4-8(11)12/h9-10H,2-7H2,1H3,(H,11,12).
What are the key properties of 4-[3-(methanesulfonamido)propylamino]butanoic acid?
4-[3-(methanesulfonamido)propylamino]butanoic 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 4-[3-(methanesulfonamido)propylamino]butanoic acid is sourced from PubChem (CID 106336425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).