4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid

C13H16FNO3 — CID 80538483

IUPAC4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCc1ccc(F)cc1C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8-3-4-10(14)7-11(8)12(16)15-6-5-9(2)13(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPUYQOCSLVSFISQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.97
Rot. Bonds5

About 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid

4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80538483) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
PubChem CID80538483
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCc1ccc(F)cc1C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-8-3-4-10(14)7-11(8)12(16)15-6-5-9(2)13(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyPUYQOCSLVSFISQ-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.27
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(5-fluoro-2-hydroxybenzoyl)amino]-2-methylbutanoic acid
CID 115298591
4-[(5-chloro-2-methylbenzoyl)amino]-2-methylbutanoic acid
CID 82883346
4-[(3,5-difluorobenzoyl)amino]-2-methylbutanoic acid
CID 80538601
4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
CID 80539086
2-[(5-fluoro-2-methylbenzoyl)amino]-4-hydroxybutanoic acid
CID 63048236
5-[(5-chloro-2-methylbenzoyl)amino]-2-methylpentanoic acid
CID 104681937
N-(3-bromo-4-methoxybutyl)-5-fluoro-2-methylbenzamide
CID 106244956
2-[(5-fluoro-2-methylbenzoyl)amino]-3-hydroxypropanoic acid
CID 63047722
5-fluoro-2-methyl-N-[2-(methylamino)propyl]benzamide
CID 103512684
7-[(5-fluoro-2-methylbenzoyl)amino]heptanoic acid
CID 62034426
N-(3-chloro-2-methylpropyl)-5-fluoro-2-methylbenzamide
CID 114302810
(4S)-4-[(5-fluoro-2-methylbenzoyl)amino]pentanoic acid
CID 95359084

Frequently Asked Questions

What is the IUPAC name of 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid (CID 80538483) is 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid is Cc1ccc(F)cc1C(=O)NCCC(C)C(=O)O.
What is the InChIKey of 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is PUYQOCSLVSFISQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-3-4-10(14)7-11(8)12(16)15-6-5-9(2)13(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid?
4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.97, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-fluoro-2-methylbenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80538483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).