3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid

C16H23NO4 — CID 62820868

IUPAC3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)COc1ccc(C)c(C)c1)C(C)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-5-17(13(4)9-16(19)20)15(18)10-21-14-7-6-11(2)12(3)8-14/h6-8,13H,5,9-10H2,1-4H3,(H,19,20)
InChIKeyWPYNJAUYINXDHX-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.39
Rot. Bonds7

About 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid

3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid (PubChem CID 62820868) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid.

Molecular Properties

Compound Name3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid
PubChem CID62820868
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid
SMILESCCN(C(=O)COc1ccc(C)c(C)c1)C(C)CC(=O)O
InChIInChI=1S/C16H23NO4/c1-5-17(13(4)9-16(19)20)15(18)10-21-14-7-6-11(2)12(3)8-14/h6-8,13H,5,9-10H2,1-4H3,(H,19,20)
InChIKeyWPYNJAUYINXDHX-UHFFFAOYSA-N
XLogP2.39
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]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-[[2-(3-bromophenoxy)acetyl]-ethylamino]butanoic acid
CID 62821216
(2R)-2-[benzyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100648355
2-[[2-(3,4-dimethylphenoxy)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132660393
(2S)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100718994
2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]-N-ethylpropanamide
CID 132657466
2-[(4-bromophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226627
(2S)-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100527463
(2R)-2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-N-ethylpropanamide
CID 8750759
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]butanamide
CID 132715415
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethylphenoxy)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 100713028
(2S)-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethylphenoxy)acetyl]amino]-N-propan-2-ylpropanamide
CID 100702556
3-[[2-(3,4-dimethylphenoxy)acetyl]amino]-3-methylbutanoic acid
CID 64672867

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid?
The IUPAC name of 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid (CID 62820868) is 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid.
What is the SMILES notation for 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid?
The canonical SMILES for 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid is CCN(C(=O)COc1ccc(C)c(C)c1)C(C)CC(=O)O.
What is the InChIKey of 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid?
The InChIKey is WPYNJAUYINXDHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-5-17(13(4)9-16(19)20)15(18)10-21-14-7-6-11(2)12(3)8-14/h6-8,13H,5,9-10H2,1-4H3,(H,19,20).
What are the key properties of 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid?
3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid has a molecular weight of 293.36 g/mol, XLogP of 2.39, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(3,4-dimethylphenoxy)acetyl]-ethylamino]butanoic acid is sourced from PubChem (CID 62820868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).