3-[pentyl(2-sulfoethyl)amino]propanoic acid

C10H21NO5S — CID 87077082

IUPAC3-[pentyl(2-sulfoethyl)amino]propanoic acid
SMILESCCCCCN(CCC(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C10H21NO5S/c1-2-3-4-6-11(7-5-10(12)13)8-9-17(14,15)16/h2-9H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyHVYZLZMXDUHXOG-UHFFFAOYSA-N
MW267.35 g/mol
LogP0.84
Rot. Bonds10

About 3-[pentyl(2-sulfoethyl)amino]propanoic acid

3-[pentyl(2-sulfoethyl)amino]propanoic acid (PubChem CID 87077082) has the molecular formula C10H21NO5S and a molecular weight of 267.35 g/mol. Its IUPAC name is 3-[pentyl(2-sulfoethyl)amino]propanoic acid.

Molecular Properties

Compound Name3-[pentyl(2-sulfoethyl)amino]propanoic acid
PubChem CID87077082
Molecular FormulaC10H21NO5S
Molecular Weight267.35 g/mol
Exact Mass267.11
IUPAC Name3-[pentyl(2-sulfoethyl)amino]propanoic acid
SMILESCCCCCN(CCC(=O)O)CCS(=O)(=O)O
InChIInChI=1S/C10H21NO5S/c1-2-3-4-6-11(7-5-10(12)13)8-9-17(14,15)16/h2-9H2,1H3,(H,12,13)(H,14,15,16)
InChIKeyHVYZLZMXDUHXOG-UHFFFAOYSA-N
XLogP0.84
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.35
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 28773925
3-Carboxypropyl-dimethyl-(3-sulfopropyl)azanium
CID 56969967
2-[Butyl(ethyl)sulfamoyl]propanoic acid
CID 61454716
2-[Pentyl(2-sulfoethyl)amino]propanoic acid
CID 87715985
3-(Diethylamino)propanoic acid;methanesulfonic acid
CID 88511968
3-(Dibutylamino)-2-sulfopropanoic acid
CID 88760094
3-Pyrrolidin-1-yl-2-sulfopropanoic acid
CID 88822856
3-[Bis(2-ethylhexyl)amino]-2-sulfopropanoic acid
CID 88830089
3-(Dibutylamino)-1-methoxy-1-oxopropane-2-sulfonic acid
CID 88830100
3-[Methyl(2-methylpropyl)amino]-2-sulfopropanoic acid
CID 88830332
3-Carboxypropyl-dimethyl-(2-sulfoethyl)azanium
CID 89434832
3-[2-Carboxypropyl(4-sulfopentan-2-yl)amino]butanoic acid
CID 139311383

Frequently Asked Questions

What is the IUPAC name of 3-[pentyl(2-sulfoethyl)amino]propanoic acid?
The IUPAC name of 3-[pentyl(2-sulfoethyl)amino]propanoic acid (CID 87077082) is 3-[pentyl(2-sulfoethyl)amino]propanoic acid.
What is the SMILES notation for 3-[pentyl(2-sulfoethyl)amino]propanoic acid?
The canonical SMILES for 3-[pentyl(2-sulfoethyl)amino]propanoic acid is CCCCCN(CCC(=O)O)CCS(=O)(=O)O.
What is the InChIKey of 3-[pentyl(2-sulfoethyl)amino]propanoic acid?
The InChIKey is HVYZLZMXDUHXOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H21NO5S/c1-2-3-4-6-11(7-5-10(12)13)8-9-17(14,15)16/h2-9H2,1H3,(H,12,13)(H,14,15,16).
What are the key properties of 3-[pentyl(2-sulfoethyl)amino]propanoic acid?
3-[pentyl(2-sulfoethyl)amino]propanoic acid has a molecular weight of 267.35 g/mol, XLogP of 0.84, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[pentyl(2-sulfoethyl)amino]propanoic acid is sourced from PubChem (CID 87077082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).