2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid

C12H15FN2O5S — CID 63188532

IUPAC2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1ccc(N)c(F)c1)C(=O)O
InChIInChI=1S/C12H15FN2O5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyJWEDMCLANPNKQU-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.03
Rot. Bonds6

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

2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid (PubChem CID 63188532) has the molecular formula C12H15FN2O5S and a molecular weight of 318.33 g/mol. Its IUPAC name is 2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

Compound Name2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
PubChem CID63188532
Molecular FormulaC12H15FN2O5S
Molecular Weight318.33 g/mol
Exact Mass318.07
IUPAC Name2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
SMILESCS(=O)(=O)CCC(NC(=O)c1ccc(N)c(F)c1)C(=O)O
InChIInChI=1S/C12H15FN2O5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18)
InChIKeyJWEDMCLANPNKQU-UHFFFAOYSA-N
XLogP0.03
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[(5-chloro-2-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43102072
2-[(3,5-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 43098910
2-(furan-3-carbonylamino)-4-methylsulfonylbutanoic acid
CID 18073178
4-methylsulfonyl-2-[(6-oxopyran-3-carbonyl)amino]butanoic acid
CID 43107275
4-amino-3-fluoro-N-(4-hydroxybutan-2-yl)benzamide
CID 83176506
2-[(5-fluoro-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 63048065
2-[[2-(2-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43101856
2-[(3,4-difluorobenzoyl)amino]-4-hydroxybutanoic acid
CID 61242712
2-[[2-(4-fluorophenyl)acetyl]amino]-4-methylsulfonylbutanoic acid
CID 43100976
4-methylsulfonyl-2-[(3,4,5-trimethoxybenzoyl)amino]butanoic acid
CID 21402561
2-[(4-hydroxy-2-methylbenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 107670694
(2R)-2-[(2,4-dichlorobenzoyl)amino]-4-methylsulfonylbutanoic acid
CID 25323237

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The IUPAC name of 2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid (CID 63188532) is 2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid.
What is the SMILES notation for 2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The canonical SMILES for 2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid is CS(=O)(=O)CCC(NC(=O)c1ccc(N)c(F)c1)C(=O)O.
What is the InChIKey of 2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
The InChIKey is JWEDMCLANPNKQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5S/c1-21(19,20)5-4-10(12(17)18)15-11(16)7-2-3-9(14)8(13)6-7/h2-3,6,10H,4-5,14H2,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid?
2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid has a molecular weight of 318.33 g/mol, XLogP of 0.03, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-fluorobenzoyl)amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 63188532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).