3-amino-2-pentylsulfonylpropanoic acid

C8H17NO4S — CID 107767249

IUPAC3-amino-2-pentylsulfonylpropanoic acid
SMILESCCCCCS(=O)(=O)C(CN)C(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-4-5-14(12,13)7(6-9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyWPCRBNBSLXEOIT-UHFFFAOYSA-N
MW223.29 g/mol
LogP0.00
Rot. Bonds7

About 3-amino-2-pentylsulfonylpropanoic acid

3-amino-2-pentylsulfonylpropanoic acid (PubChem CID 107767249) has the molecular formula C8H17NO4S and a molecular weight of 223.29 g/mol. Its IUPAC name is 3-amino-2-pentylsulfonylpropanoic acid.

Molecular Properties

Compound Name3-amino-2-pentylsulfonylpropanoic acid
PubChem CID107767249
Molecular FormulaC8H17NO4S
Molecular Weight223.29 g/mol
Exact Mass223.09
IUPAC Name3-amino-2-pentylsulfonylpropanoic acid
SMILESCCCCCS(=O)(=O)C(CN)C(=O)O
InChIInChI=1S/C8H17NO4S/c1-2-3-4-5-14(12,13)7(6-9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
InChIKeyWPCRBNBSLXEOIT-UHFFFAOYSA-N
XLogP0.00
TPSA97.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.29
LogP ≤ 50.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-2-pentylsulfonylpropanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,3-bis(octylsulfonyl)butanedioic acid
CID 140975945
3-amino-2-(2-methoxyethylsulfonyl)propanoic acid
CID 64695883
2-octadecylsulfonylpropanoic acid
CID 22623737
2-heptylsulfonyl-3-phenylpropanoic acid
CID 60793032
3-methyl-2-nonylsulfonylbutanoic acid
CID 82182851
ethyl 2-chloro-2-hexylsulfonylacetate
CID 134891109
2-(3-methoxypropylsulfonyl)pentanoic acid
CID 83038871
2-(4-aminobutylsulfonyl)propanoic acid
CID 82180315
2-octylsulfonylpropanoate
CID 57360053
1-butylsulfonylethanol
CID 57246479
1-propan-2-ylsulfonylhexane
CID 59079246
methyl 2-methyl-3-pentylsulfonylbutanoate
CID 107746575

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-pentylsulfonylpropanoic acid?
The IUPAC name of 3-amino-2-pentylsulfonylpropanoic acid (CID 107767249) is 3-amino-2-pentylsulfonylpropanoic acid.
What is the SMILES notation for 3-amino-2-pentylsulfonylpropanoic acid?
The canonical SMILES for 3-amino-2-pentylsulfonylpropanoic acid is CCCCCS(=O)(=O)C(CN)C(=O)O.
What is the InChIKey of 3-amino-2-pentylsulfonylpropanoic acid?
The InChIKey is WPCRBNBSLXEOIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO4S/c1-2-3-4-5-14(12,13)7(6-9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11).
What are the key properties of 3-amino-2-pentylsulfonylpropanoic acid?
3-amino-2-pentylsulfonylpropanoic acid has a molecular weight of 223.29 g/mol, XLogP of 0.00, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-pentylsulfonylpropanoic acid is sourced from PubChem (CID 107767249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).