4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid

C13H17FN2O3 — CID 103869120

IUPAC4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid
SMILESCC(C)(C)C(N)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)10(15)11(17)16-7-4-5-8(12(18)19)9(14)6-7/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLLQHWFYAHXREEE-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.84
Rot. Bonds3

About 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid

4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid (PubChem CID 103869120) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid
PubChem CID103869120
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid
SMILESCC(C)(C)C(N)C(=O)Nc1ccc(C(=O)O)c(F)c1
InChIInChI=1S/C13H17FN2O3/c1-13(2,3)10(15)11(17)16-7-4-5-8(12(18)19)9(14)6-7/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19)
InChIKeyLLQHWFYAHXREEE-UHFFFAOYSA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-methoxybenzoic acid
CID 107208073
(2S)-2-amino-N-(4-chloro-3-fluorophenyl)-3,3-dimethylbutanamide
CID 61178407
5-[[(2S)-2-amino-3,3-dimethylbutanoyl]amino]-2-fluoro-N,N-dimethylbenzamide;hydrochloride
CID 119798147
N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 76893268
(2R)-N-(5-acetamido-2-fluorophenyl)-2-amino-3,3-dimethylbutanamide
CID 103928590
(2R)-2-amino-N-(3,5-difluorophenyl)-3,3-dimethylbutanamide
CID 103928376
4-(tert-butylamino)-2-fluorobenzoic acid
CID 66789371
2-amino-N-(3,4-dichlorophenyl)-3,3-dimethylbutanamide
CID 70963721
(2S)-2-amino-N-(3-fluoro-4-imidazol-1-ylphenyl)-3,3-dimethylbutanamide
CID 119860264
2-amino-N-[4-(carbamoylamino)phenyl]-3,3-dimethylbutanamide
CID 76887492
N-(3-acetamidophenyl)-2-amino-3,3-dimethylbutanamide
CID 76891982
2-amino-N-(4-bromo-3-methylphenyl)-3,3-dimethylbutanamide
CID 76891825

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid (CID 103869120) is 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid is CC(C)(C)C(N)C(=O)Nc1ccc(C(=O)O)c(F)c1.
What is the InChIKey of 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid?
The InChIKey is LLQHWFYAHXREEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-13(2,3)10(15)11(17)16-7-4-5-8(12(18)19)9(14)6-7/h4-6,10H,15H2,1-3H3,(H,16,17)(H,18,19).
What are the key properties of 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid?
4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3,3-dimethylbutanoyl)amino]-2-fluorobenzoic acid is sourced from PubChem (CID 103869120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).