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

C13H16FNO3 — CID 63210063

IUPAC2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C(C)C)ccc1F
InChIInChI=1S/C13H16FNO3/c1-7(2)11(13(17)18)15-12(16)9-4-5-10(14)8(3)6-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyDFRIQENTDNSSDX-UHFFFAOYSA-N
MW253.27 g/mol
LogP1.97
Rot. Bonds4

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

2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid (PubChem CID 63210063) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
PubChem CID63210063
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid
SMILESCc1cc(C(=O)NC(C(=O)O)C(C)C)ccc1F
InChIInChI=1S/C13H16FNO3/c1-7(2)11(13(17)18)15-12(16)9-4-5-10(14)8(3)6-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18)
InChIKeyDFRIQENTDNSSDX-UHFFFAOYSA-N
XLogP1.97
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
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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Related Compounds

(2S)-2-[(3,4-difluorobenzoyl)amino]-3-methylbutanoic acid
CID 42255657
(2S)-2-[(3,4-dimethylbenzoyl)amino]-3-methylbutanoic acid
CID 42255568
(2S)-2-[(3-chloro-4-fluorobenzoyl)amino]-3-methylbutanoic acid
CID 81450781
(2S)-2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 55163831
2-[(4-fluoro-3-methylbenzoyl)amino]-3,3-dimethylbutanoic acid
CID 63209855
N-(3,3-dimethylbutan-2-yl)-4-fluoro-3-methylbenzamide
CID 115622752
N-[1-(dimethylamino)-3-methylbutan-2-yl]-4-fluoro-3-methylbenzamide
CID 55163659
N-(1-amino-4-methylpentan-3-yl)-4-fluoro-3-methylbenzamide
CID 106356719
(2S)-2-[(3,4-dichlorobenzoyl)amino]-3-methylbutanoic acid
CID 42255555
N-[1-(3,4-difluorophenyl)ethyl]-4-fluoro-3-methylbenzamide
CID 63213221
N-(4-bromobutan-2-yl)-4-fluoro-3-methylbenzamide
CID 83178455
(2S)-4-amino-2-[(4-fluoro-3-methylbenzoyl)amino]-4-oxobutanoic acid
CID 55230934

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The IUPAC name of 2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid (CID 63210063) is 2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The canonical SMILES for 2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid is Cc1cc(C(=O)NC(C(=O)O)C(C)C)ccc1F.
What is the InChIKey of 2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid?
The InChIKey is DFRIQENTDNSSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-7(2)11(13(17)18)15-12(16)9-4-5-10(14)8(3)6-9/h4-7,11H,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid?
2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid has a molecular weight of 253.27 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluoro-3-methylbenzoyl)amino]-3-methylbutanoic acid is sourced from PubChem (CID 63210063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).