2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid

C14H19FN2O3 — CID 115432269

IUPAC2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-14(4-2,8-16)13(20)17-11-7-9(15)5-6-10(11)12(18)19/h5-7H,3-4,8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyUXGNKBXLGDZXEF-UHFFFAOYSA-N
MW282.31 g/mol
LogP2.23
Rot. Bonds6

About 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid

2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid (PubChem CID 115432269) has the molecular formula C14H19FN2O3 and a molecular weight of 282.31 g/mol. Its IUPAC name is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
PubChem CID115432269
Molecular FormulaC14H19FN2O3
Molecular Weight282.31 g/mol
Exact Mass282.14
IUPAC Name2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid
SMILESCCC(CC)(CN)C(=O)Nc1cc(F)ccc1C(=O)O
InChIInChI=1S/C14H19FN2O3/c1-3-14(4-2,8-16)13(20)17-11-7-9(15)5-6-10(11)12(18)19/h5-7H,3-4,8,16H2,1-2H3,(H,17,20)(H,18,19)
InChIKeyUXGNKBXLGDZXEF-UHFFFAOYSA-N
XLogP2.23
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.31
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-chlorobenzoic acid
CID 115432260
4-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-chlorobenzoic acid
CID 115432438
2-(3-aminopropanoylamino)-4-fluorobenzoic acid
CID 61157930
2-(2-aminobutanoylamino)-4-fluorobenzoic acid
CID 61156854
2-(aminomethyl)-2-ethyl-N-(2,4,5-trifluorophenyl)butanamide
CID 62815380
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-hydroxybenzoic acid
CID 115432252
5-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-2-methylbenzoic acid
CID 115432532
2-[[(2R)-2-aminopropanoyl]amino]-4-fluorobenzoic acid
CID 78973510
4-fluoro-2-(2-propylpentanoylamino)benzoic acid
CID 82984973
2-[(2-bromoacetyl)amino]-4-fluorobenzoic acid
CID 18929235
2-[2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]phenyl]acetic acid
CID 115432487
2-(aminomethyl)-2-ethyl-N-[2-fluoro-5-(trifluoromethyl)phenyl]butanamide
CID 63036682

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid?
The IUPAC name of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid (CID 115432269) is 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid.
What is the SMILES notation for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid?
The canonical SMILES for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid is CCC(CC)(CN)C(=O)Nc1cc(F)ccc1C(=O)O.
What is the InChIKey of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid?
The InChIKey is UXGNKBXLGDZXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O3/c1-3-14(4-2,8-16)13(20)17-11-7-9(15)5-6-10(11)12(18)19/h5-7H,3-4,8,16H2,1-2H3,(H,17,20)(H,18,19).
What are the key properties of 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid?
2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid has a molecular weight of 282.31 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(aminomethyl)-2-ethylbutanoyl]amino]-4-fluorobenzoic acid is sourced from PubChem (CID 115432269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).