3-(2-methylsulfonylethylamino)propanoic acid

C6H13NO4S — CID 60915935

IUPAC3-(2-methylsulfonylethylamino)propanoic acid
SMILESCS(=O)(=O)CCNCCC(=O)O
InChIInChI=1S/C6H13NO4S/c1-12(10,11)5-4-7-3-2-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyGAVLKTJUYJCIFQ-UHFFFAOYSA-N
MW195.24 g/mol
LogP-0.90
Rot. Bonds6

About 3-(2-methylsulfonylethylamino)propanoic acid

3-(2-methylsulfonylethylamino)propanoic acid (PubChem CID 60915935) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylamino)propanoic acid.

Molecular Properties

Compound Name3-(2-methylsulfonylethylamino)propanoic acid
PubChem CID60915935
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name3-(2-methylsulfonylethylamino)propanoic acid
SMILESCS(=O)(=O)CCNCCC(=O)O
InChIInChI=1S/C6H13NO4S/c1-12(10,11)5-4-7-3-2-6(8)9/h7H,2-5H2,1H3,(H,8,9)
InChIKeyGAVLKTJUYJCIFQ-UHFFFAOYSA-N
XLogP-0.90
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-0.90
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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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylamino)propanoic acid?
The IUPAC name of 3-(2-methylsulfonylethylamino)propanoic acid (CID 60915935) is 3-(2-methylsulfonylethylamino)propanoic acid.
What is the SMILES notation for 3-(2-methylsulfonylethylamino)propanoic acid?
The canonical SMILES for 3-(2-methylsulfonylethylamino)propanoic acid is CS(=O)(=O)CCNCCC(=O)O.
What is the InChIKey of 3-(2-methylsulfonylethylamino)propanoic acid?
The InChIKey is GAVLKTJUYJCIFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO4S/c1-12(10,11)5-4-7-3-2-6(8)9/h7H,2-5H2,1H3,(H,8,9).
What are the key properties of 3-(2-methylsulfonylethylamino)propanoic acid?
3-(2-methylsulfonylethylamino)propanoic acid has a molecular weight of 195.24 g/mol, XLogP of -0.90, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylamino)propanoic acid is sourced from PubChem (CID 60915935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).