3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid

C13H17FN2O3 — CID 65225321

IUPAC3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
SMILESCCCC(CN)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-2-3-9(7-15)12(17)16-11-6-8(13(18)19)4-5-10(11)14/h4-6,9H,2-3,7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBKVZTVAVISHHCN-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.84
Rot. Bonds6

About 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid

3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid (PubChem CID 65225321) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid.

Molecular Properties

Compound Name3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
PubChem CID65225321
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid
SMILESCCCC(CN)C(=O)Nc1cc(C(=O)O)ccc1F
InChIInChI=1S/C13H17FN2O3/c1-2-3-9(7-15)12(17)16-11-6-8(13(18)19)4-5-10(11)14/h4-6,9H,2-3,7,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyBKVZTVAVISHHCN-UHFFFAOYSA-N
XLogP1.84
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[2-(aminomethyl)butanoylamino]-3-fluorobenzoic acid
CID 65228530
4-bromo-3-(2-propylpentanoylamino)benzoic acid
CID 107812571
5-[2-(aminomethyl)pentanoylamino]benzene-1,3-dicarboxylic acid
CID 65229252
3-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-fluorobenzoic acid
CID 61180473
2-(aminomethyl)-N-(4-chloro-2-methylphenyl)pentanamide
CID 65225535
2-(aminomethyl)-N-(2-chloro-5-fluorophenyl)pentanamide
CID 107528482
3-[(2-amino-2-ethylbutanoyl)amino]-4-fluorobenzoic acid
CID 79810234
3-(3-ethylpentan-3-ylcarbamoylamino)-4-fluorobenzoic acid
CID 65042599
4-[2-(aminomethyl)butanoylamino]-3-chlorobenzoic acid
CID 65228370
4-[2-(aminomethyl)pentanoylamino]-N-ethyl-3-methylbenzamide
CID 65229718
2-(aminomethyl)-N-(4-hydroxy-2-methylphenyl)pentanamide
CID 65228312
4-fluoro-3-(heptylamino)benzoic acid
CID 43728150

Frequently Asked Questions

What is the IUPAC name of 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid?
The IUPAC name of 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid (CID 65225321) is 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid.
What is the SMILES notation for 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid?
The canonical SMILES for 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid is CCCC(CN)C(=O)Nc1cc(C(=O)O)ccc1F.
What is the InChIKey of 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid?
The InChIKey is BKVZTVAVISHHCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-2-3-9(7-15)12(17)16-11-6-8(13(18)19)4-5-10(11)14/h4-6,9H,2-3,7,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid?
3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.84, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(aminomethyl)pentanoylamino]-4-fluorobenzoic acid is sourced from PubChem (CID 65225321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).