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

C12H15FN2O3 — CID 113342355

IUPAC4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccc(N)cc1F)CC(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(4-11(16)17)6-15-12(18)9-3-2-8(14)5-10(9)13/h2-3,5,7H,4,6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyJEKWTZHIZNIOSS-UHFFFAOYSA-N
MW254.26 g/mol
LogP1.25
Rot. Bonds5

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

4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid (PubChem CID 113342355) has the molecular formula C12H15FN2O3 and a molecular weight of 254.26 g/mol. Its IUPAC name is 4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
PubChem CID113342355
Molecular FormulaC12H15FN2O3
Molecular Weight254.26 g/mol
Exact Mass254.11
IUPAC Name4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
SMILESCC(CNC(=O)c1ccc(N)cc1F)CC(=O)O
InChIInChI=1S/C12H15FN2O3/c1-7(4-11(16)17)6-15-12(18)9-3-2-8(14)5-10(9)13/h2-3,5,7H,4,6,14H2,1H3,(H,15,18)(H,16,17)
InChIKeyJEKWTZHIZNIOSS-UHFFFAOYSA-N
XLogP1.25
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.26
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-2-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 83142817
4-amino-2-fluoro-N-(2-methoxypropyl)benzamide
CID 102694265
4-amino-N-(2-cyanopropyl)-2-fluorobenzamide
CID 107794464
4-[(2-bromo-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81064448
4-[(4-chloro-2,5-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 82782525
2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
CID 107794763
3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
CID 107794801
4-[(4-amino-3-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81072525
2-[[2-[(4-amino-2-fluorobenzoyl)amino]acetyl]amino]acetic acid
CID 103870021
(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 103869089
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
4-[(5-chloro-2-methylbenzoyl)amino]-3-methylbutanoic acid
CID 82883425

Frequently Asked Questions

What is the IUPAC name of 4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid (CID 113342355) is 4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid is CC(CNC(=O)c1ccc(N)cc1F)CC(=O)O.
What is the InChIKey of 4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is JEKWTZHIZNIOSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O3/c1-7(4-11(16)17)6-15-12(18)9-3-2-8(14)5-10(9)13/h2-3,5,7H,4,6,14H2,1H3,(H,15,18)(H,16,17).
What are the key properties of 4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid?
4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 254.26 g/mol, XLogP of 1.25, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 113342355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).