4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid

C13H16FNO3 — CID 80539086

IUPAC4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCc1ccc(C(=O)NCCC(C)C(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-8-3-4-10(7-11(8)14)12(16)15-6-5-9(2)13(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNIQDFTNQBWBKPQ-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.97
Rot. Bonds5

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

4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid (PubChem CID 80539086) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
PubChem CID80539086
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid
SMILESCc1ccc(C(=O)NCCC(C)C(=O)O)cc1F
InChIInChI=1S/C13H16FNO3/c1-8-3-4-10(7-11(8)14)12(16)15-6-5-9(2)13(17)18/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyNIQDFTNQBWBKPQ-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

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid (CID 80539086) is 4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid is Cc1ccc(C(=O)NCCC(C)C(=O)O)cc1F.
What is the InChIKey of 4-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid?
The InChIKey is NIQDFTNQBWBKPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-8-3-4-10(7-11(8)14)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-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid?
4-[(3-fluoro-4-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-[(3-fluoro-4-methylbenzoyl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).