2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid

C13H17FN2O3 — CID 112547816

IUPAC2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
SMILESCC(CCCN)C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(3-2-6-15)12(17)16-11-5-4-9(14)7-10(11)13(18)19/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyKFKGIAAXYLZOBB-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.84
Rot. Bonds6

About 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid

2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid (PubChem CID 112547816) has the molecular formula C13H17FN2O3 and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid.

Molecular Properties

Compound Name2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
PubChem CID112547816
Molecular FormulaC13H17FN2O3
Molecular Weight268.29 g/mol
Exact Mass268.12
IUPAC Name2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid
SMILESCC(CCCN)C(=O)Nc1ccc(F)cc1C(=O)O
InChIInChI=1S/C13H17FN2O3/c1-8(3-2-6-15)12(17)16-11-5-4-9(14)7-10(11)13(18)19/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)(H,18,19)
InChIKeyKFKGIAAXYLZOBB-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

Analyze 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-amino-N-(2-bromo-4-fluorophenyl)-2-methylpentanamide
CID 104683578
2-[(4-amino-2-methylbutanoyl)amino]-5-hydroxybenzoic acid
CID 80543580
5-fluoro-2-(hexan-2-ylcarbamoylamino)benzoic acid
CID 62198977
5-amino-2-methyl-N-(2,4,5-trifluorophenyl)pentanamide
CID 104685005
5-amino-N-(4-hydroxy-2-methylphenyl)-2-methylpentanamide
CID 104685172
2-(6-aminohexanoylamino)-5-fluorobenzoic acid
CID 61157607
4-amino-N-(2-chloro-4-fluorophenyl)-2-methylbutanamide
CID 80542109
2-[(6-amino-2-methylheptanoyl)amino]-5-methylbenzoic acid
CID 65292299
5-fluoro-2-(3-methylbutan-2-ylcarbamoylamino)benzoic acid
CID 61185797
5-fluoro-2-(4-methylpentanoylamino)benzoic acid
CID 28544126
5-amino-N-(4-cyano-2-fluorophenyl)-2-methylpentanamide
CID 104685438
2-[(3-amino-2-methylpropanoyl)amino]-5-chlorobenzoic acid
CID 55104752

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid?
The IUPAC name of 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid (CID 112547816) is 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid.
What is the SMILES notation for 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid?
The canonical SMILES for 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid is CC(CCCN)C(=O)Nc1ccc(F)cc1C(=O)O.
What is the InChIKey of 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid?
The InChIKey is KFKGIAAXYLZOBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17FN2O3/c1-8(3-2-6-15)12(17)16-11-5-4-9(14)7-10(11)13(18)19/h4-5,7-8H,2-3,6,15H2,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid?
2-[(5-amino-2-methylpentanoyl)amino]-5-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 2-[(5-amino-2-methylpentanoyl)amino]-5-fluorobenzoic acid is sourced from PubChem (CID 112547816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).