2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid

C16H21NO5S — CID 123101724

IUPAC2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)S(=O)CC(=O)N1CCOCC1
InChIInChI=1S/C16H21NO5S/c18-15(17-8-10-22-11-9-17)12-23(21)14(16(19)20)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20)
InChIKeyGJLQLIJNIDGYFG-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.68
Rot. Bonds7

About 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid

2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid (PubChem CID 123101724) has the molecular formula C16H21NO5S and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid
PubChem CID123101724
Molecular FormulaC16H21NO5S
Molecular Weight339.41 g/mol
Exact Mass339.11
IUPAC Name2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid
SMILESO=C(O)C(CCc1ccccc1)S(=O)CC(=O)N1CCOCC1
InChIInChI=1S/C16H21NO5S/c18-15(17-8-10-22-11-9-17)12-23(21)14(16(19)20)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20)
InChIKeyGJLQLIJNIDGYFG-UHFFFAOYSA-N
XLogP0.68
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-morpholin-4-yl-2-[(R)-[(1S)-1-phenylpropyl]sulfinyl]ethanone
CID 97223531
(3S)-3-amino-1-morpholin-4-yl-5-phenylpentan-1-one
CID 59325114
1-morpholin-4-yl-3-phenylpropan-1-one
CID 532825
2-hydroxy-1-morpholin-4-yl-4-phenylbutan-1-one
CID 76792666
4-phenyl-2-(2-pyrrolidin-1-ylethylsulfinyl)butanoic acid
CID 123118870
2-[2-(methylamino)-2-oxoethyl]sulfinyl-4-phenylbutanoic acid
CID 123119726
2-chloro-1-morpholin-4-yl-4-phenylbutan-1-one
CID 62880416
1-morpholin-4-yl-3-(4-phenylbutan-2-ylamino)propan-1-one
CID 115676486
2-(benzylamino)-1-morpholin-4-ylethanone
CID 23252432
(2S)-2-[(1R)-1-hydroxy-2-morpholin-4-yl-2-oxoethyl]-5-phenylpentanoic acid
CID 91162995
2-(3-carboxypropylsulfinyl)-4-phenylbutanoic acid
CID 123123329
2-[4-(2-morpholin-4-yl-2-oxoethyl)sulfinylphenyl]acetic acid
CID 64928981

Frequently Asked Questions

What is the IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid?
The IUPAC name of 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid (CID 123101724) is 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid.
What is the SMILES notation for 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid?
The canonical SMILES for 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid is O=C(O)C(CCc1ccccc1)S(=O)CC(=O)N1CCOCC1.
What is the InChIKey of 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid?
The InChIKey is GJLQLIJNIDGYFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5S/c18-15(17-8-10-22-11-9-17)12-23(21)14(16(19)20)7-6-13-4-2-1-3-5-13/h1-5,14H,6-12H2,(H,19,20).
What are the key properties of 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid?
2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid has a molecular weight of 339.41 g/mol, XLogP of 0.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-morpholin-4-yl-2-oxoethyl)sulfinyl-4-phenylbutanoic acid is sourced from PubChem (CID 123101724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).