2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid

C13H16FNO3 — CID 16774745

IUPAC2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-3-8(2)11(13(17)18)15-12(16)9-5-4-6-10(14)7-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLXXQQKLEAFTDJV-UHFFFAOYSA-N
MW253.27 g/mol
LogP2.05
Rot. Bonds5

About 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid

2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid (PubChem CID 16774745) has the molecular formula C13H16FNO3 and a molecular weight of 253.27 g/mol. Its IUPAC name is 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid.

Molecular Properties

Compound Name2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
PubChem CID16774745
Molecular FormulaC13H16FNO3
Molecular Weight253.27 g/mol
Exact Mass253.11
IUPAC Name2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid
SMILESCCC(C)C(NC(=O)c1cccc(F)c1)C(=O)O
InChIInChI=1S/C13H16FNO3/c1-3-8(2)11(13(17)18)15-12(16)9-5-4-6-10(14)7-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18)
InChIKeyLXXQQKLEAFTDJV-UHFFFAOYSA-N
XLogP2.05
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 ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S)-2-[(3,5-difluorobenzoyl)amino]-3-methylpentanoic acid
CID 61172002
3-methyl-2-[[3-(trifluoromethyl)benzoyl]amino]pentanoic acid
CID 43079375
2-[(3-carbamoylbenzoyl)amino]-3-methylpentanoic acid
CID 60858023
(2S)-3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 61173413
(2S)-2-[[3-(methoxymethyl)benzoyl]amino]-3-methylpentanoic acid
CID 61172026
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
2-[[3-[ethyl(methyl)carbamoyl]benzoyl]amino]-3-methylpentanoic acid
CID 119211823
(2S)-3-methyl-2-[(3-nitrobenzoyl)amino]pentanoic acid
CID 61172538
3-methyl-2-[(3-pyrrol-1-ylbenzoyl)amino]pentanoic acid
CID 119212163
2-[[3-(cyanomethyl)benzoyl]amino]-3-methylpentanoic acid
CID 119211907
(2S,3S)-3-methyl-2-[[3-(propan-2-ylsulfamoyl)benzoyl]amino]pentanoic acid
CID 119193995
3-methyl-2-[[3-(propan-2-ylcarbamoylamino)benzoyl]amino]pentanoic acid
CID 119211691

Frequently Asked Questions

What is the IUPAC name of 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid?
The IUPAC name of 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid (CID 16774745) is 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid.
What is the SMILES notation for 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid?
The canonical SMILES for 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid is CCC(C)C(NC(=O)c1cccc(F)c1)C(=O)O.
What is the InChIKey of 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid?
The InChIKey is LXXQQKLEAFTDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16FNO3/c1-3-8(2)11(13(17)18)15-12(16)9-5-4-6-10(14)7-9/h4-8,11H,3H2,1-2H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid?
2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid has a molecular weight of 253.27 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-fluorobenzoyl)amino]-3-methylpentanoic acid is sourced from PubChem (CID 16774745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).