3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid

C12H15FN2O5 — CID 122079674

IUPAC3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cc(F)c(NC(=O)NCCC(=O)O)cc1OC
InChIInChI=1S/C12H15FN2O5/c1-19-9-5-7(13)8(6-10(9)20-2)15-12(18)14-4-3-11(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyGBJCKAINGSQUBU-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.44
Rot. Bonds6

About 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid

3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid (PubChem CID 122079674) has the molecular formula C12H15FN2O5 and a molecular weight of 286.26 g/mol. Its IUPAC name is 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid.

Molecular Properties

Compound Name3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
PubChem CID122079674
Molecular FormulaC12H15FN2O5
Molecular Weight286.26 g/mol
Exact Mass286.10
IUPAC Name3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid
SMILESCOc1cc(F)c(NC(=O)NCCC(=O)O)cc1OC
InChIInChI=1S/C12H15FN2O5/c1-19-9-5-7(13)8(6-10(9)20-2)15-12(18)14-4-3-11(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)(H2,14,15,18)
InChIKeyGBJCKAINGSQUBU-UHFFFAOYSA-N
XLogP1.44
TPSA96.89 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]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

4-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122079676
3-[(5-bromo-2,4-difluorophenyl)carbamoylamino]propanoic acid
CID 102854362
3-[(4-bromo-2,5-difluorophenyl)carbamoylamino]propanoic acid
CID 107614346
4-[(2,4-difluoro-5-methoxycarbonylphenyl)carbamoylamino]butanoic acid
CID 122076172
3-[(4-chloro-3,5-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 122095209
4-[(2,5-difluoro-4-methoxyphenyl)carbamoylamino]-4-methylpentanoic acid
CID 122086650
3-[(2-ethoxycarbonyl-3,4,5-trimethoxyphenyl)carbamoylamino]propanoic acid
CID 122087973
3-[(2,6-dimethoxyphenyl)carbamoylamino]propanoic acid
CID 108867767
2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)acetamide
CID 119320405
3-[(2-ethoxy-5-methoxyphenyl)carbamoylamino]propanoic acid
CID 122079532
2-[(4,5-dimethoxy-2-methylphenyl)carbamoylamino]acetic acid
CID 82501882
3-[(5-bromo-3-fluoro-2-hydroxyphenyl)carbamoylamino]propanoic acid
CID 142875143

Frequently Asked Questions

What is the IUPAC name of 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid?
The IUPAC name of 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid (CID 122079674) is 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid.
What is the SMILES notation for 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid?
The canonical SMILES for 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid is COc1cc(F)c(NC(=O)NCCC(=O)O)cc1OC.
What is the InChIKey of 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid?
The InChIKey is GBJCKAINGSQUBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15FN2O5/c1-19-9-5-7(13)8(6-10(9)20-2)15-12(18)14-4-3-11(16)17/h5-6H,3-4H2,1-2H3,(H,16,17)(H2,14,15,18).
What are the key properties of 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid?
3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid has a molecular weight of 286.26 g/mol, XLogP of 1.44, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-fluoro-4,5-dimethoxyphenyl)carbamoylamino]propanoic acid is sourced from PubChem (CID 122079674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).