3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid

C16H23NO4 — CID 82327901

IUPAC3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid
SMILESCC(CN(Cc1cccc(C(=O)O)c1)C(C)(C)C)C(=O)O
InChIInChI=1S/C16H23NO4/c1-11(14(18)19)9-17(16(2,3)4)10-12-6-5-7-13(8-12)15(20)21/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyIMBZNPDGHIYMMB-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.71
Rot. Bonds6

About 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid

3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid (PubChem CID 82327901) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid
PubChem CID82327901
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid
SMILESCC(CN(Cc1cccc(C(=O)O)c1)C(C)(C)C)C(=O)O
InChIInChI=1S/C16H23NO4/c1-11(14(18)19)9-17(16(2,3)4)10-12-6-5-7-13(8-12)15(20)21/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,20,21)
InChIKeyIMBZNPDGHIYMMB-UHFFFAOYSA-N
XLogP2.71
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 3-[[tert-butyl(2-carboxypropyl)amino]methyl]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

3-[[bis(3-methylbutyl)amino]methyl]benzoic acid
CID 107870320
3-ethylbenzoic acid;propane
CID 177324794
3-[[methyl(pentan-3-yl)amino]methyl]benzoic acid
CID 43571320
3-[[(1-hydroxy-3,3-dimethylbutan-2-yl)-methylamino]methyl]benzoic acid
CID 122029332
3-[[benzyl(ethyl)amino]methyl]benzoic acid
CID 22685949
3-[benzoyl(tert-butyl)amino]-2-methylpropanoic acid
CID 82324552
3-[3-(3-carboxybutanoyl)phenyl]benzoic acid
CID 138046644
3-[[methyl(propyl)amino]methyl]benzoic acid
CID 43271448
3-[benzoyl(benzyl)amino]-2-methylpropanoic acid
CID 82324559
3-[[2-(dimethylamino)ethyl-methylamino]methyl]benzoic acid
CID 63695430
3-(2-bromopropyl)benzoic acid
CID 174573518
3-(2-fluoropropyl)benzoic acid
CID 84658380

Frequently Asked Questions

What is the IUPAC name of 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid?
The IUPAC name of 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid (CID 82327901) is 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid.
What is the SMILES notation for 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid?
The canonical SMILES for 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid is CC(CN(Cc1cccc(C(=O)O)c1)C(C)(C)C)C(=O)O.
What is the InChIKey of 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid?
The InChIKey is IMBZNPDGHIYMMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11(14(18)19)9-17(16(2,3)4)10-12-6-5-7-13(8-12)15(20)21/h5-8,11H,9-10H2,1-4H3,(H,18,19)(H,20,21).
What are the key properties of 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid?
3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[tert-butyl(2-carboxypropyl)amino]methyl]benzoic acid is sourced from PubChem (CID 82327901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).