4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid

C13H16FNO5S — CID 108731666

IUPAC4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H16FNO5S/c1-2-21(19,20)7-6-11(13(17)18)15-12(16)9-4-3-5-10(14)8-9/h3-5,8,11H,2,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBEDVGZIHRVWSBI-UHFFFAOYSA-N
MW317.34 g/mol
LogP0.83
Rot. Bonds7

About 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid

4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid (PubChem CID 108731666) has the molecular formula C13H16FNO5S and a molecular weight of 317.34 g/mol. Its IUPAC name is 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid.

Molecular Properties

Compound Name4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid
PubChem CID108731666
Molecular FormulaC13H16FNO5S
Molecular Weight317.34 g/mol
Exact Mass317.07
IUPAC Name4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid
SMILESCCS(=O)(=O)CCC(NC(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H16FNO5S/c1-2-21(19,20)7-6-11(13(17)18)15-12(16)9-4-3-5-10(14)8-9/h3-5,8,11H,2,6-7H2,1H3,(H,15,16)(H,17,18)
InChIKeyBEDVGZIHRVWSBI-UHFFFAOYSA-N
XLogP0.83
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.34
LogP ≤ 50.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzamido-4-ethylsulfonylbutanoic acid
CID 108731663
4-amino-2-[(3-fluorobenzoyl)amino]-4-oxobutanoic acid
CID 16772747
2-[(4-ethoxybenzoyl)amino]-4-ethylsulfonylbutanoic acid
CID 108755160
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
CID 16774745
4-ethylsulfonyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 108755125
3-fluoro-N-(1-phenylpentyl)benzamide
CID 2941019
2-[(3-chlorobenzoyl)amino]hexanoic acid
CID 43386912
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63188532
3-[(3-fluorobenzoyl)amino]butanoic acid
CID 43240622
2-[[(3-fluorobenzoyl)amino]methyl]butanoic acid
CID 65217601
(2R)-2-benzamido-3-(3-fluorophenyl)propanoic acid
CID 15679298
(2R)-2-[[3-[[(1R)-1,3-dicarboxypropyl]carbamoyl]benzoyl]amino]pentanedioic acid
CID 99966260

Frequently Asked Questions

What is the IUPAC name of 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid?
The IUPAC name of 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid (CID 108731666) is 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid.
What is the SMILES notation for 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid?
The canonical SMILES for 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid is CCS(=O)(=O)CCC(NC(=O)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid?
The InChIKey is BEDVGZIHRVWSBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO5S/c1-2-21(19,20)7-6-11(13(17)18)15-12(16)9-4-3-5-10(14)8-9/h3-5,8,11H,2,6-7H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid?
4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid has a molecular weight of 317.34 g/mol, XLogP of 0.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethylsulfonyl-2-[(3-fluorobenzoyl)amino]butanoic acid is sourced from PubChem (CID 108731666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).