4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid

C10H22N2O4S — CID 54903489

IUPAC4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid
SMILESCCN(CCCNCCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H22N2O4S/c1-3-12(17(2,15)16)9-5-8-11-7-4-6-10(13)14/h11H,3-9H2,1-2H3,(H,13,14)
InChIKeyMEIHWGQLTIXNAD-UHFFFAOYSA-N
MW266.36 g/mol
LogP0.11
Rot. Bonds10

About 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid

4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid (PubChem CID 54903489) has the molecular formula C10H22N2O4S and a molecular weight of 266.36 g/mol. Its IUPAC name is 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid.

Molecular Properties

Compound Name4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid
PubChem CID54903489
Molecular FormulaC10H22N2O4S
Molecular Weight266.36 g/mol
Exact Mass266.13
IUPAC Name4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid
SMILESCCN(CCCNCCCC(=O)O)S(C)(=O)=O
InChIInChI=1S/C10H22N2O4S/c1-3-12(17(2,15)16)9-5-8-11-7-4-6-10(13)14/h11H,3-9H2,1-2H3,(H,13,14)
InChIKeyMEIHWGQLTIXNAD-UHFFFAOYSA-N
XLogP0.11
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.36
LogP ≤ 50.11
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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Related Compounds

(2S)-2-amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid
CID 87289627
4-(3-Aminopropylamino)-2-sulfobutanoic acid
CID 87422643
2-Amino-4-[[4-(methanesulfonamido)-4-oxobutanoyl]amino]butanoic acid
CID 123651796
3-[3-carboxypropyl(dimethyl)azaniumyl]propane-1-sulfonate;N-methylacetamide
CID 159621675
4-[3-(Diethylamino)propylsulfamoyl]butanoic acid
CID 28773684
4-(Diethylsulfamoylamino)butanoic acid
CID 28783619
4-[[Butyl(methyl)sulfamoyl]amino]butanoic acid
CID 43361166
4-(Dipropylsulfamoylamino)butanoic acid
CID 43361170
4-[2-(Methanesulfonamido)ethylamino]butanoic acid
CID 43545963
Methyl 4-[2-(methanesulfonamido)ethylamino]butanoate
CID 43545964
4-[(1-Methylsulfonylpiperidin-4-yl)amino]butanoic acid
CID 43628914
4-(2-Ethylsulfonylethylamino)butanoic acid
CID 43808020

Frequently Asked Questions

What is the IUPAC name of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid?
The IUPAC name of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid (CID 54903489) is 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid.
What is the SMILES notation for 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid?
The canonical SMILES for 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid is CCN(CCCNCCCC(=O)O)S(C)(=O)=O.
What is the InChIKey of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid?
The InChIKey is MEIHWGQLTIXNAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H22N2O4S/c1-3-12(17(2,15)16)9-5-8-11-7-4-6-10(13)14/h11H,3-9H2,1-2H3,(H,13,14).
What are the key properties of 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid?
4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid has a molecular weight of 266.36 g/mol, XLogP of 0.11, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[ethyl(methylsulfonyl)amino]propylamino]butanoic acid is sourced from PubChem (CID 54903489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).