2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid

C16H23NO5S — CID 120519625

IUPAC2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C16H23NO5S/c1-3-11-17(12-16(19)20)15(18)10-7-13-5-8-14(9-6-13)23(21,22)4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,20)
InChIKeyHZSKDJHZSXIBDD-UHFFFAOYSA-N
MW341.43 g/mol
LogP1.74
Rot. Bonds9

About 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid

2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid (PubChem CID 120519625) has the molecular formula C16H23NO5S and a molecular weight of 341.43 g/mol. Its IUPAC name is 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid.

Molecular Properties

Compound Name2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid
PubChem CID120519625
Molecular FormulaC16H23NO5S
Molecular Weight341.43 g/mol
Exact Mass341.13
IUPAC Name2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)CCc1ccc(S(=O)(=O)CC)cc1
InChIInChI=1S/C16H23NO5S/c1-3-11-17(12-16(19)20)15(18)10-7-13-5-8-14(9-6-13)23(21,22)4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,20)
InChIKeyHZSKDJHZSXIBDD-UHFFFAOYSA-N
XLogP1.74
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.43
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-(4-ethylsulfonylphenyl)acetyl]-(2-methoxyethyl)amino]acetic acid
CID 119189031
2-[3-(3-chloro-4-methylphenyl)propanoyl-propylamino]acetic acid
CID 61007519
2-[carboxymethyl-[3-(4-ethylphenyl)propanoyl]amino]acetic acid
CID 63645904
3-(4-propylsulfonylphenyl)propanoic acid
CID 43140837
2-[carboxymethyl-[3-(4-methylphenyl)propanoyl]amino]acetic acid
CID 63651230
2-[propyl(3-pyridin-2-ylpropanoyl)amino]acetic acid
CID 114289646
2-[2-methylpropyl-[3-[4-(methylsulfamoyl)phenyl]propanoyl]amino]acetic acid
CID 119192719
ethyl 3-(4-ethylsulfonylphenyl)propanoate
CID 71283935
2-[(4-ethylsulfonylphenyl)methyl-methylamino]acetic acid
CID 98018398
2-[3-(4-bromophenyl)propanoyl-(2-methoxyethyl)amino]acetic acid
CID 119348164
2-[3-(2-bromophenyl)propanoyl-propylamino]acetic acid
CID 119204843
4-[3-oxo-3-[[2-oxo-2-(propylamino)ethyl]-propylamino]propyl]benzoic acid
CID 119181956

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid?
The IUPAC name of 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid (CID 120519625) is 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid.
What is the SMILES notation for 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid?
The canonical SMILES for 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)CCc1ccc(S(=O)(=O)CC)cc1.
What is the InChIKey of 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid?
The InChIKey is HZSKDJHZSXIBDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5S/c1-3-11-17(12-16(19)20)15(18)10-7-13-5-8-14(9-6-13)23(21,22)4-2/h5-6,8-9H,3-4,7,10-12H2,1-2H3,(H,19,20).
What are the key properties of 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid?
2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid has a molecular weight of 341.43 g/mol, XLogP of 1.74, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethylsulfonylphenyl)propanoyl-propylamino]acetic acid is sourced from PubChem (CID 120519625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).