3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid

C14H19FN2O3 — CID 107794801

IUPAC3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NC(=O)c1ccc(N)cc1F
InChIInChI=1S/C14H19FN2O3/c1-14(2,3)11(7-12(18)19)17-13(20)9-5-4-8(16)6-10(9)15/h4-6,11H,7,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyQCFUCRNBBPPRNA-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.03
Rot. Bonds4

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

3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid (PubChem CID 107794801) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid.

Molecular Properties

Compound Name3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
PubChem CID107794801
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid
SMILESCC(C)(C)C(CC(=O)O)NC(=O)c1ccc(N)cc1F
InChIInChI=1S/C14H19FN2O3/c1-14(2,3)11(7-12(18)19)17-13(20)9-5-4-8(16)6-10(9)15/h4-6,11H,7,16H2,1-3H3,(H,17,20)(H,18,19)
InChIKeyQCFUCRNBBPPRNA-UHFFFAOYSA-N
XLogP2.03
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.03
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

2-[(4-amino-2-fluorobenzoyl)amino]butanedioic acid
CID 107794763
3-[(2-fluoro-4-methoxybenzoyl)amino]-4,4-dimethylpentanoic acid
CID 102882007
(2S)-2-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 103869089
4-[(4-amino-2-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 113342355
4-amino-2-fluoro-N-(2,3,3-trimethylbutyl)benzamide
CID 83142817
N-(1-amino-3,3-dimethylbutan-2-yl)-2-fluoro-4-methylbenzamide
CID 114208039
4-amino-2-fluoro-N-(2-hydroxy-2-methylpropyl)benzamide
CID 65104066
2,4-diamino-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106347919
2-fluoro-4-hydroxy-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzamide
CID 106353165
2-[(4-amino-2-fluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 103871135
4-amino-2-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)benzamide
CID 113293421
4-amino-N-(1-cyclopropylbutan-2-yl)-2-fluorobenzamide
CID 63994432

Frequently Asked Questions

What is the IUPAC name of 3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid?
The IUPAC name of 3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid (CID 107794801) is 3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid.
What is the SMILES notation for 3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid?
The canonical SMILES for 3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid is CC(C)(C)C(CC(=O)O)NC(=O)c1ccc(N)cc1F.
What is the InChIKey of 3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid?
The InChIKey is QCFUCRNBBPPRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-14(2,3)11(7-12(18)19)17-13(20)9-5-4-8(16)6-10(9)15/h4-6,11H,7,16H2,1-3H3,(H,17,20)(H,18,19).
What are the key properties of 3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid?
3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.03, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-amino-2-fluorobenzoyl)amino]-4,4-dimethylpentanoic acid is sourced from PubChem (CID 107794801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).