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

C8H18N2O4S — CID 106336520

IUPAC3-[3-(methanesulfonamido)propylamino]butanoic acid
SMILESCC(CC(=O)O)NCCCNS(C)(=O)=O
InChIInChI=1S/C8H18N2O4S/c1-7(6-8(11)12)9-4-3-5-10-15(2,13)14/h7,9-10H,3-6H2,1-2H3,(H,11,12)
InChIKeyCXKMVPFGGPESAU-UHFFFAOYSA-N
MW238.31 g/mol
LogP-0.62
Rot. Bonds8

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

3-[3-(methanesulfonamido)propylamino]butanoic acid (PubChem CID 106336520) has the molecular formula C8H18N2O4S and a molecular weight of 238.31 g/mol. Its IUPAC name is 3-[3-(methanesulfonamido)propylamino]butanoic acid.

Molecular Properties

Compound Name3-[3-(methanesulfonamido)propylamino]butanoic acid
PubChem CID106336520
Molecular FormulaC8H18N2O4S
Molecular Weight238.31 g/mol
Exact Mass238.10
IUPAC Name3-[3-(methanesulfonamido)propylamino]butanoic acid
SMILESCC(CC(=O)O)NCCCNS(C)(=O)=O
InChIInChI=1S/C8H18N2O4S/c1-7(6-8(11)12)9-4-3-5-10-15(2,13)14/h7,9-10H,3-6H2,1-2H3,(H,11,12)
InChIKeyCXKMVPFGGPESAU-UHFFFAOYSA-N
XLogP-0.62
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
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-[3-(methanesulfonamido)propylamino]-3-methylbutanoic acid
CID 106340207
3-(undecylamino)butanoic acid
CID 57087674
3-[(5-amino-5-oxopentyl)amino]butanoic acid
CID 106237220
2-[4-(methanesulfonamido)butylamino]acetic acid
CID 169025259
4-[3-(methanesulfonamido)propylamino]butanoic acid
CID 106336425
N-[3-(1-cyclobutylpropan-2-ylamino)propyl]methanesulfonamide
CID 115708208
2-chloro-N-[3-(methanesulfonamido)propyl]propanamide
CID 103881559
3-[3-(methanesulfonamido)propylcarbamoylamino]-2-methylbutanoic acid
CID 106340277
(2S,3R)-3-hydroxy-2-[3-(methanesulfonamido)propylcarbamoylamino]butanoic acid
CID 106340266
3-(2-acetamidoethylamino)butanoic acid
CID 43552761
3-[[(Z)-octadec-9-enyl]amino]butanoic acid
CID 88624856
propan-2-yl 2-[3-(methanesulfonamido)propylamino]acetate
CID 106336503

Frequently Asked Questions

What is the IUPAC name of 3-[3-(methanesulfonamido)propylamino]butanoic acid?
The IUPAC name of 3-[3-(methanesulfonamido)propylamino]butanoic acid (CID 106336520) is 3-[3-(methanesulfonamido)propylamino]butanoic acid.
What is the SMILES notation for 3-[3-(methanesulfonamido)propylamino]butanoic acid?
The canonical SMILES for 3-[3-(methanesulfonamido)propylamino]butanoic acid is CC(CC(=O)O)NCCCNS(C)(=O)=O.
What is the InChIKey of 3-[3-(methanesulfonamido)propylamino]butanoic acid?
The InChIKey is CXKMVPFGGPESAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2O4S/c1-7(6-8(11)12)9-4-3-5-10-15(2,13)14/h7,9-10H,3-6H2,1-2H3,(H,11,12).
What are the key properties of 3-[3-(methanesulfonamido)propylamino]butanoic acid?
3-[3-(methanesulfonamido)propylamino]butanoic acid has a molecular weight of 238.31 g/mol, XLogP of -0.62, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(methanesulfonamido)propylamino]butanoic acid is sourced from PubChem (CID 106336520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).