2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid

C13H17NO4S — CID 123119726

IUPAC2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
SMILESCNC(=O)CS(=O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-14-12(15)9-19(18)11(13(16)17)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyCEUMLXAELAQXTJ-UHFFFAOYSA-N
MW283.35 g/mol
LogP0.57
Rot. Bonds7

About 2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid

2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid (PubChem CID 123119726) has the molecular formula C13H17NO4S and a molecular weight of 283.35 g/mol. Its IUPAC name is 2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
PubChem CID123119726
Molecular FormulaC13H17NO4S
Molecular Weight283.35 g/mol
Exact Mass283.09
IUPAC Name2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
SMILESCNC(=O)CS(=O)C(CCc1ccccc1)C(=O)O
InChIInChI=1S/C13H17NO4S/c1-14-12(15)9-19(18)11(13(16)17)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17)
InChIKeyCEUMLXAELAQXTJ-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-oxo-2-(1,3-thiazol-2-ylamino)ethyl]sulfinyl-4-phenylbutanoic acid
CID 123102750
4-phenyl-2-propan-2-ylsulfinylbutanoic acid
CID 123112541
2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
CID 123123329
2-[2-(ethylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 54883215
2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid
CID 123101724
4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 123118870
2-[2-(2-methylpropylamino)-2-oxoethyl]sulfinyl-3-phenylpropanoic acid
CID 60982880
2-[2-(4-tert-butylcyclohexyl)oxy-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
CID 123104268
(2S)-2-amino-N-[3-(methylamino)-3-oxopropyl]-4-phenylbutanamide
CID 104984281
2-methyl-4-phenylbutanoic acid
CID 66896591
(2S)-2-(methylamino)-N-[(2R)-4-phenylbutan-2-yl]propanamide
CID 143330073
2-amino-N-methyl-N-[2-(methylamino)-2-oxoethyl]-4-phenylbutanamide
CID 114925251

Frequently Asked Questions

What is the IUPAC name of 2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid?
The IUPAC name of 2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid (CID 123119726) is 2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid?
The canonical SMILES for 2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid is CNC(=O)CS(=O)C(CCc1ccccc1)C(=O)O.
What is the InChIKey of 2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid?
The InChIKey is CEUMLXAELAQXTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO4S/c1-14-12(15)9-19(18)11(13(16)17)8-7-10-5-3-2-4-6-10/h2-6,11H,7-9H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid?
2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic 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-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid is sourced from PubChem (CID 123119726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).