3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid

C12H17NO4S — CID 171384281

IUPAC3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CCNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO4S/c1-18(16,17)8-7-13-11(9-12(14)15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)
InChIKeyJUTQNBHFMNYDTI-UHFFFAOYSA-N
MW271.34 g/mol
LogP0.84
Rot. Bonds7

About 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid

3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid (PubChem CID 171384281) has the molecular formula C12H17NO4S and a molecular weight of 271.34 g/mol. Its IUPAC name is 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid.

Molecular Properties

Compound Name3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid
PubChem CID171384281
Molecular FormulaC12H17NO4S
Molecular Weight271.34 g/mol
Exact Mass271.09
IUPAC Name3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid
SMILESCS(=O)(=O)CCNC(CC(=O)O)c1ccccc1
InChIInChI=1S/C12H17NO4S/c1-18(16,17)8-7-13-11(9-12(14)15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15)
InChIKeyJUTQNBHFMNYDTI-UHFFFAOYSA-N
XLogP0.84
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.34
LogP ≤ 50.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid?
The IUPAC name of 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid (CID 171384281) is 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid.
What is the SMILES notation for 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid?
The canonical SMILES for 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid is CS(=O)(=O)CCNC(CC(=O)O)c1ccccc1.
What is the InChIKey of 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid?
The InChIKey is JUTQNBHFMNYDTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO4S/c1-18(16,17)8-7-13-11(9-12(14)15)10-5-3-2-4-6-10/h2-6,11,13H,7-9H2,1H3,(H,14,15).
What are the key properties of 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid?
3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid has a molecular weight of 271.34 g/mol, XLogP of 0.84, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylsulfonylethylamino)-3-phenylpropanoic acid is sourced from PubChem (CID 171384281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).