3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid

C12H16N2O5 — CID 108867767

IUPAC3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cccc(OC)c1NC(=O)NCCC(=O)O
InChIInChI=1S/C12H16N2O5/c1-18-8-4-3-5-9(19-2)11(8)14-12(17)13-7-6-10(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyZIBZTFLTAZTZGY-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.30
Rot. Bonds6

About 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid

3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid (PubChem CID 108867767) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
PubChem CID108867767
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Name3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cccc(OC)c1NC(=O)NCCC(=O)O
InChIInChI=1S/C12H16N2O5/c1-18-8-4-3-5-9(19-2)11(8)14-12(17)13-7-6-10(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)(H2,13,14,17)
InChIKeyZIBZTFLTAZTZGY-UHFFFAOYSA-N
XLogP1.30
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2,6-dimethoxyphenyl)-3-(2-methoxyethyl)urea
CID 108867809
1-(2,6-dimethoxyphenyl)-3-[2-(2-methoxyphenyl)ethyl]urea
CID 108868095
1-(2,6-dimethoxyphenyl)-3-(4-phenylbutyl)urea
CID 108868115
1-benzyl-3-(2,6-dimethoxyphenyl)urea
CID 108867833
1-(2,6-dimethoxyphenyl)-3-(2-methylpropyl)urea
CID 108867808
1-(2,6-dimethoxyphenyl)-3-[2-(3,4-dimethoxyphenyl)ethyl]urea
CID 108867817
1-(2,6-dimethoxyphenyl)-3-(2-hydroxypropyl)urea
CID 108867914
3-[(2-methoxybenzoyl)amino]propanoic acid
CID 67981005
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122095209
3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122079674
3-[2-(2-methoxyphenoxy)propylcarbamoylamino]propanoic acid
CID 122004183
2-chloro-N-(2,6-dimethoxyphenyl)acetamide
CID 20570575

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid (CID 108867767) is 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid is COc1cccc(OC)c1NC(=O)NCCC(=O)O.
What is the InChIKey of 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is ZIBZTFLTAZTZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-18-8-4-3-5-9(19-2)11(8)14-12(17)13-7-6-10(15)16/h3-5H,6-7H2,1-2H3,(H,15,16)(H2,13,14,17).
What are the key properties of 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid?
3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 268.27 g/mol, XLogP of 1.30, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 108867767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).