2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid

C14H20N2O3 — CID 113425715

IUPAC2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid
SMILESCCC(C(N)=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-3-12(13(15)17)16(2)9-8-10-6-4-5-7-11(10)14(18)19/h4-7,12H,3,8-9H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyDBJIJSOSZDEGTL-UHFFFAOYSA-N
MW264.32 g/mol
LogP1.12
Rot. Bonds7

About 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid

2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid (PubChem CID 113425715) has the molecular formula C14H20N2O3 and a molecular weight of 264.32 g/mol. Its IUPAC name is 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid
PubChem CID113425715
Molecular FormulaC14H20N2O3
Molecular Weight264.32 g/mol
Exact Mass264.15
IUPAC Name2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid
SMILESCCC(C(N)=O)N(C)CCc1ccccc1C(=O)O
InChIInChI=1S/C14H20N2O3/c1-3-12(13(15)17)16(2)9-8-10-6-4-5-7-11(10)14(18)19/h4-7,12H,3,8-9H2,1-2H3,(H2,15,17)(H,18,19)
InChIKeyDBJIJSOSZDEGTL-UHFFFAOYSA-N
XLogP1.12
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.32
LogP ≤ 51.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic 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

2-[2-[methyl(4-methylpentan-2-yl)amino]ethyl]benzoic acid
CID 113425742
2-[2-[but-3-en-2-yl(methyl)amino]ethyl]benzoic acid
CID 104548719
2-[2-[methyl(propyl)amino]ethyl]benzoic acid
CID 104548831
2-[2-[2-aminopropanoyl(methyl)amino]ethyl]benzoic acid
CID 104548321
2-[methyl-[(2-methylphenyl)methyl]amino]butanamide
CID 55211748
2-[2-[[1-(cyclopropylamino)-1-oxopropan-2-yl]-methylamino]ethyl]benzoic acid
CID 104548746
2-[2-[1-(furan-2-yl)ethyl-methylamino]ethyl]benzoic acid
CID 104548988
2-[2-[methyl-[1-oxo-1-(prop-2-ynylamino)propan-2-yl]amino]ethyl]benzoic acid
CID 104548683
2-[2-[(2-amino-3-methylbutanoyl)-methylamino]ethyl]benzoic acid
CID 104548293
2-[2-[heptyl(methyl)amino]ethyl]benzoic acid
CID 104548671
2-[2-[[(E)-but-2-enoyl]-methylamino]ethyl]benzoic acid
CID 104546895
2-[2-[[(2R)-2-amino-3,3-dimethylbutanoyl]-methylamino]ethyl]benzoic acid
CID 104548332

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid?
The IUPAC name of 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid (CID 113425715) is 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid.
What is the SMILES notation for 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid?
The canonical SMILES for 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid is CCC(C(N)=O)N(C)CCc1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid?
The InChIKey is DBJIJSOSZDEGTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O3/c1-3-12(13(15)17)16(2)9-8-10-6-4-5-7-11(10)14(18)19/h4-7,12H,3,8-9H2,1-2H3,(H2,15,17)(H,18,19).
What are the key properties of 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid?
2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid has a molecular weight of 264.32 g/mol, XLogP of 1.12, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(1-amino-1-oxobutan-2-yl)-methylamino]ethyl]benzoic acid is sourced from PubChem (CID 113425715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).