2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid

C14H19NO4 — CID 43355237

IUPAC2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
SMILESCc1ccc(OCCC(=O)NC(C)C(=O)O)cc1C
InChIInChI=1S/C14H19NO4/c1-9-4-5-12(8-10(9)2)19-7-6-13(16)15-11(3)14(17)18/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPJKSWQOADSIZNS-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.66
Rot. Bonds6

About 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid

2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid (PubChem CID 43355237) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid.

Molecular Properties

Compound Name2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
PubChem CID43355237
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid
SMILESCc1ccc(OCCC(=O)NC(C)C(=O)O)cc1C
InChIInChI=1S/C14H19NO4/c1-9-4-5-12(8-10(9)2)19-7-6-13(16)15-11(3)14(17)18/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)(H,17,18)
InChIKeyPJKSWQOADSIZNS-UHFFFAOYSA-N
XLogP1.66
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic 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-(3,4-dimethylphenoxy)-N-[(2R)-1-methoxypropan-2-yl]propanamide
CID 94821099
3-[3-(3,4-dimethylphenoxy)propanoylamino]-2-methylpropanoic acid
CID 62676390
(2R)-2-[3-(2,5-dimethylphenoxy)propanoylamino]propanoic acid
CID 54991126
2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]propanoic acid
CID 53263869
3-(3,4-dimethylphenoxy)-N-(5-hydroxy-4-methylpentyl)propanamide
CID 103861596
3-(4-bromo-3-methylphenoxy)-N-propan-2-ylpropanamide
CID 83133367
(2S)-2-(3-pyridin-3-yloxypropanoylamino)propanoic acid
CID 110837106
2-[4-(4-fluorophenoxy)butanoylamino]propanoic acid
CID 43355187
2-[4-(3,4-dimethylphenoxy)butanoyl-methylamino]propanoic acid
CID 119358257
2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylbutanoic acid
CID 43468670
3-(3,4-dimethylphenoxy)-N-(1-hydroxy-2-methylbutan-2-yl)propanamide
CID 64558151
(2S,3S)-2-[3-(3,4-dimethylphenoxy)propylamino]-3-methylpentanoic acid
CID 122100137

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid?
The IUPAC name of 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid (CID 43355237) is 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid.
What is the SMILES notation for 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid?
The canonical SMILES for 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid is Cc1ccc(OCCC(=O)NC(C)C(=O)O)cc1C.
What is the InChIKey of 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid?
The InChIKey is PJKSWQOADSIZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-9-4-5-12(8-10(9)2)19-7-6-13(16)15-11(3)14(17)18/h4-5,8,11H,6-7H2,1-3H3,(H,15,16)(H,17,18).
What are the key properties of 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid?
2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid has a molecular weight of 265.31 g/mol, XLogP of 1.66, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3,4-dimethylphenoxy)propanoylamino]propanoic acid is sourced from PubChem (CID 43355237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).