3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid

C19H21NO5S — CID 120528871

IUPAC3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid
SMILESCCS(=O)(=O)c1cccc(CC(=O)NCC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H21NO5S/c1-2-26(24,25)16-10-6-7-14(11-16)12-18(21)20-13-17(19(22)23)15-8-4-3-5-9-15/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyGOVVCSFWPJTNMS-UHFFFAOYSA-N
MW375.45 g/mol
LogP2.01
Rot. Bonds8

About 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid

3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid (PubChem CID 120528871) has the molecular formula C19H21NO5S and a molecular weight of 375.45 g/mol. Its IUPAC name is 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid.

Molecular Properties

Compound Name3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid
PubChem CID120528871
Molecular FormulaC19H21NO5S
Molecular Weight375.45 g/mol
Exact Mass375.11
IUPAC Name3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid
SMILESCCS(=O)(=O)c1cccc(CC(=O)NCC(C(=O)O)c2ccccc2)c1
InChIInChI=1S/C19H21NO5S/c1-2-26(24,25)16-10-6-7-14(11-16)12-18(21)20-13-17(19(22)23)15-8-4-3-5-9-15/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23)
InChIKeyGOVVCSFWPJTNMS-UHFFFAOYSA-N
XLogP2.01
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-3-[[2-(4-ethoxyphenyl)acetyl]amino]-2-phenylpropanoic acid
CID 97221650
(2R)-3-[[2-(4-ethoxyphenyl)acetyl]amino]-2-phenylpropanoic acid
CID 97221649
4-[2-[[2-(3-ethylsulfonylphenyl)acetyl]amino]ethyl]benzoic acid
CID 120513010
2-phenyl-3-[[2-(2,4,6-trimethylphenyl)acetyl]amino]propanoic acid
CID 120528796
3-[[2-(diethylsulfamoyl)acetyl]amino]-2-phenylpropanoic acid
CID 119254729
2-phenyl-3-[(2-thiophen-3-ylacetyl)amino]propanoic acid
CID 62883842
3-(hexanoylamino)-2-phenylpropanoic acid
CID 62883847
2-phenyl-3-[(2-propan-2-ylsulfanylacetyl)amino]propanoic acid
CID 62884181
2-phenyl-3-(4-phenylbutanoylamino)propanoic acid
CID 119254757
3-(4-methylpentanoylamino)-2-phenylpropanoic acid
CID 62883511
2-phenyl-3-(3-phenylbutanoylamino)propanoic acid
CID 119254594
3-[(2-methylsulfanylacetyl)amino]-2-phenylpropanoic acid
CID 62883515

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid?
The IUPAC name of 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid (CID 120528871) is 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid.
What is the SMILES notation for 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid?
The canonical SMILES for 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid is CCS(=O)(=O)c1cccc(CC(=O)NCC(C(=O)O)c2ccccc2)c1.
What is the InChIKey of 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid?
The InChIKey is GOVVCSFWPJTNMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO5S/c1-2-26(24,25)16-10-6-7-14(11-16)12-18(21)20-13-17(19(22)23)15-8-4-3-5-9-15/h3-11,17H,2,12-13H2,1H3,(H,20,21)(H,22,23).
What are the key properties of 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid?
3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid has a molecular weight of 375.45 g/mol, XLogP of 2.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3-ethylsulfonylphenyl)acetyl]amino]-2-phenylpropanoic acid is sourced from PubChem (CID 120528871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).