2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid

C13H17NO4S — CID 54883215

IUPAC2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
SMILESCCNC(=O)CS(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-2-14-12(15)9-19(18)11(13(16)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyFIZZHNIMQBBTRE-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.57
Rot. Bonds7

About 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid

2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid (PubChem CID 54883215) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
PubChem CID54883215
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
SMILESCCNC(=O)CS(=O)C(Cc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-2-14-12(15)9-19(18)11(13(16)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyFIZZHNIMQBBTRE-UHFFFAOYSA-N
XLogP0.57
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 60982880
2-hexylsulfinyl-3-phenylpropanoic acid
CID 60982355
2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
CID 123119726
2-[1-oxo-1-(propylamino)propan-2-yl]sulfinyl-3-phenylpropanoic acid
CID 60982139
2-(3-ethylsulfanylpropylsulfinyl)-3-phenylpropanoic acid
CID 113474055
2-amino-N-[2-(ethylamino)-2-oxoethyl]-3-phenylpropanamide;hydrochloride
CID 119271418
2-amino-N-ethyl-3-phenylpropanamide;hydrochloride
CID 53409094
2-[3-(cyclopropylamino)-3-oxopropyl]sulfinyl-3-phenylpropanoic acid
CID 62627598
N-ethyl-2-hydroxy-3-phenylpropanamide
CID 13215108
N-ethyl-2-methyl-3-phenylpropanamide
CID 58846627
2-(1-amino-1-oxopropan-2-yl)sulfinyl-3-phenylpropanoic acid
CID 54883315
(2S)-2-amino-3-phenylpropanoic acid;ethanol
CID 129063061

Frequently Asked Questions

What is the IUPAC name of 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid?
The IUPAC name of 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid (CID 54883215) is 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid.
What is the SMILES notation for 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid?
The canonical SMILES for 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid is CCNC(=O)CS(=O)C(Cc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid?
The InChIKey is FIZZHNIMQBBTRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-2-14-12(15)9-19(18)11(13(16)17)8-10-6-4-3-5-7-10/h3-7,11H,2,8-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid?
2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid has a molecular weight of 283.35 g/mol, XLogP of 0.57, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid is sourced from PubChem (CID 54883215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).