2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid

C13H16ClFN2O3 — CID 142416042

IUPAC2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(F)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-3-13(4-2,12(19)20)17-11(18)7-5-8(14)10(16)9(15)6-7/h5-6H,3-4,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNBSDMICINMMYAC-UHFFFAOYSA-N
MW302.73 g/mol
LogP2.43
Rot. Bonds5

About 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid

2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid (PubChem CID 142416042) has the molecular formula C13H16ClFN2O3 and a molecular weight of 302.73 g/mol. Its IUPAC name is 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
PubChem CID142416042
Molecular FormulaC13H16ClFN2O3
Molecular Weight302.73 g/mol
Exact Mass302.08
IUPAC Name2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid
SMILESCCC(CC)(NC(=O)c1cc(F)c(N)c(Cl)c1)C(=O)O
InChIInChI=1S/C13H16ClFN2O3/c1-3-13(4-2,12(19)20)17-11(18)7-5-8(14)10(16)9(15)6-7/h5-6H,3-4,16H2,1-2H3,(H,17,18)(H,19,20)
InChIKeyNBSDMICINMMYAC-UHFFFAOYSA-N
XLogP2.43
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.73
LogP ≤ 52.43
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-3,5-dichloro-N-(3-ethylpentan-3-yl)benzamide
CID 82832878
2-[(2-chloro-4,5-difluorobenzoyl)amino]-2-ethylbutanoic acid
CID 79807166
2-[(4-amino-3,5-dichlorobenzoyl)amino]-2-methylbutanoic acid
CID 82832526
4-amino-3,5-difluoro-N-(3-methylpentan-3-yl)benzamide
CID 106331348
2-[(4-aminobenzoyl)amino]-2-ethylbutanoic acid
CID 142416078
2-ethyl-2-[(4-fluorobenzoyl)amino]butanoic acid
CID 79806593
1-(4-amino-3-chloro-5-fluorophenyl)-2-(2-methylbutan-2-ylamino)ethanone;hydrochloride
CID 22765874
4-amino-N-(2,2-dimethylbutyl)-3,5-difluorobenzamide
CID 103464640
2-[(3-amino-4-bromobenzoyl)amino]-2-ethylbutanoic acid
CID 107813199
2-ethyl-2-[(4-fluoro-3-nitrobenzoyl)amino]butanoic acid
CID 79814161
4-[(4-amino-3,5-dichlorobenzoyl)amino]-4-methylpentanoic acid
CID 82832798
2-[(4-chloropyridine-3-carbonyl)amino]-2-ethylbutanoic acid
CID 114037008

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid?
The IUPAC name of 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid (CID 142416042) is 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid?
The canonical SMILES for 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid is CCC(CC)(NC(=O)c1cc(F)c(N)c(Cl)c1)C(=O)O.
What is the InChIKey of 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid?
The InChIKey is NBSDMICINMMYAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClFN2O3/c1-3-13(4-2,12(19)20)17-11(18)7-5-8(14)10(16)9(15)6-7/h5-6H,3-4,16H2,1-2H3,(H,17,18)(H,19,20).
What are the key properties of 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid?
2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid has a molecular weight of 302.73 g/mol, XLogP of 2.43, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-3-chloro-5-fluorobenzoyl)amino]-2-ethylbutanoic acid is sourced from PubChem (CID 142416042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).