4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid

C16H23NO4 — CID 82320101

IUPAC4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
SMILESCc1cc(C)c(N(CCCC(=O)O)CCC(=O)O)c(C)c1
InChIInChI=1S/C16H23NO4/c1-11-9-12(2)16(13(3)10-11)17(8-6-15(20)21)7-4-5-14(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXHSIHGQRTXLPLW-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.76
Rot. Bonds8

About 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid

4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid (PubChem CID 82320101) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid.

Molecular Properties

Compound Name4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
PubChem CID82320101
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid
SMILESCc1cc(C)c(N(CCCC(=O)O)CCC(=O)O)c(C)c1
InChIInChI=1S/C16H23NO4/c1-11-9-12(2)16(13(3)10-11)17(8-6-15(20)21)7-4-5-14(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)(H,20,21)
InChIKeyXHSIHGQRTXLPLW-UHFFFAOYSA-N
XLogP2.76
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic 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-(N-ethyl-2,4,6-trimethylanilino)propanoic acid
CID 82318767
3-[2,4,6-trimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319111
3-(2,4,6-trimethyl-N-prop-2-ynylanilino)propanoic acid
CID 82320200
3-[N-(carboxymethyl)-2-chloro-4,6-dimethylanilino]propanoic acid
CID 82316984
3-[2-chloro-4,6-dimethyl-N-(3-methylbutyl)anilino]propanoic acid
CID 82319096
3-(N-heptyl-2,6-dimethylanilino)propanoic acid
CID 82319047
3-[N-(2-carboxyethyl)-2,5-dimethylanilino]propanoic acid
CID 19706421
3-(N-butyl-2,4,6-trimethylanilino)-2-methylpropanoic acid
CID 82318042
4-[N-(2-carboxyethyl)-3,4-difluoroanilino]butanoic acid
CID 82320137
3-[methyl-(2,4,6-trimethylphenyl)sulfonylamino]propanoic acid
CID 39385586
2,4,6-trimethyl-N,N-dipropylaniline
CID 50937082
3-[N-[3-(dimethylamino)propyl]-2-ethyl-6-methylanilino]propanoic acid
CID 82319983

Frequently Asked Questions

What is the IUPAC name of 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid?
The IUPAC name of 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid (CID 82320101) is 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid.
What is the SMILES notation for 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid?
The canonical SMILES for 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid is Cc1cc(C)c(N(CCCC(=O)O)CCC(=O)O)c(C)c1.
What is the InChIKey of 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid?
The InChIKey is XHSIHGQRTXLPLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-11-9-12(2)16(13(3)10-11)17(8-6-15(20)21)7-4-5-14(18)19/h9-10H,4-8H2,1-3H3,(H,18,19)(H,20,21).
What are the key properties of 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid?
4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[N-(2-carboxyethyl)-2,4,6-trimethylanilino]butanoic acid is sourced from PubChem (CID 82320101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).