3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid

C20H20N2O6 — CID 45432859

IUPAC3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)COc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C20H20N2O6/c1-26-17-8-5-14(9-18(17)27-2)16(10-20(24)25)22-19(23)12-28-15-6-3-13(11-21)4-7-15/h3-9,16H,10,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPFKAQWDWHCIVMG-UHFFFAOYSA-N
MW384.39 g/mol
LogP2.29
Rot. Bonds9

About 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid

3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 45432859) has the molecular formula C20H20N2O6 and a molecular weight of 384.39 g/mol. Its IUPAC name is 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID45432859
Molecular FormulaC20H20N2O6
Molecular Weight384.39 g/mol
Exact Mass384.13
IUPAC Name3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(CC(=O)O)NC(=O)COc2ccc(C#N)cc2)cc1OC
InChIInChI=1S/C20H20N2O6/c1-26-17-8-5-14(9-18(17)27-2)16(10-20(24)25)22-19(23)12-28-15-6-3-13(11-21)4-7-15/h3-9,16H,10,12H2,1-2H3,(H,22,23)(H,24,25)
InChIKeyPFKAQWDWHCIVMG-UHFFFAOYSA-N
XLogP2.29
TPSA117.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)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

methyl (3R)-3-(3,4-dimethoxyphenyl)-3-[(2-phenoxyacetyl)amino]propanoate
CID 40856382
(3S)-3-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid
CID 7045094
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(4-methylphenoxy)acetyl]amino]propanoate
CID 7045097
(3S)-3-(3,4-dimethoxyphenyl)-3-[[2-(2-oxochromen-7-yl)oxyacetyl]amino]propanoic acid
CID 40854125
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(4-ethylphenoxy)acetamide
CID 132653917
3-(3,4-dimethoxyphenyl)-3-[[2-(2-fluorophenoxy)acetyl]amino]propanoic acid
CID 45432854
3-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]butanoic acid
CID 119220599
2-[[2-(4-cyanophenoxy)acetyl]amino]butanedioic acid
CID 78910236
3-(4-ethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoic acid
CID 3938884
2-(4-cyano-2-methoxyphenoxy)-N-[1-(4-methoxyphenyl)-2-methylpropyl]acetamide
CID 51266936
3-(3,4-dimethoxyphenyl)-3-[[2-(2-methoxyphenoxy)acetyl]amino]propanoate
CID 3511694
2-(4-cyano-2-methoxyphenoxy)-N-(3-methyl-1-phenylbutyl)acetamide
CID 43028682

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid (CID 45432859) is 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(CC(=O)O)NC(=O)COc2ccc(C#N)cc2)cc1OC.
What is the InChIKey of 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is PFKAQWDWHCIVMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O6/c1-26-17-8-5-14(9-18(17)27-2)16(10-20(24)25)22-19(23)12-28-15-6-3-13(11-21)4-7-15/h3-9,16H,10,12H2,1-2H3,(H,22,23)(H,24,25).
What are the key properties of 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid?
3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 384.39 g/mol, XLogP of 2.29, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(4-cyanophenoxy)acetyl]amino]-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 45432859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).