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

C14H19NO5 — CID 119362723

IUPAC3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid
SMILESCOc1cccc(OC)c1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C14H19NO5/c1-15(8-7-14(17)18)13(16)9-10-11(19-2)5-4-6-12(10)20-3/h4-6H,7-9H2,1-3H3,(H,17,18)
InChIKeyKGPMYOQASOSJRS-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.18
Rot. Bonds7

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

3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid (PubChem CID 119362723) has the molecular formula C14H19NO5 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid
PubChem CID119362723
Molecular FormulaC14H19NO5
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid
SMILESCOc1cccc(OC)c1CC(=O)N(C)CCC(=O)O
InChIInChI=1S/C14H19NO5/c1-15(8-7-14(17)18)13(16)9-10-11(19-2)5-4-6-12(10)20-3/h4-6H,7-9H2,1-3H3,(H,17,18)
InChIKeyKGPMYOQASOSJRS-UHFFFAOYSA-N
XLogP1.18
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2-fluoro-6-methoxybenzoyl)-methylamino]propanoic acid
CID 65432056
3-[[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl]-methylamino]propanoic acid
CID 119911597
N-(3-amino-2,2-dimethylpropyl)-2-(2,6-dimethoxyphenyl)-N-methylacetamide;hydrochloride
CID 119655363
3-[methyl-(2-naphthalen-1-ylacetyl)amino]propanoic acid
CID 60989846
N-(1-aminopropan-2-yl)-2-(2,6-dimethoxyphenyl)-N-methylacetamide
CID 119583792
4-[[2-(5-chloro-2-methoxyphenyl)acetyl]-methylamino]butanoic acid
CID 43092874
4-[[2-(2-methoxyphenoxy)acetyl]-methylamino]butanoic acid
CID 43240316
3-(2-ethyl-3-methoxyphenyl)propanoic acid
CID 117297447
3-[3-(3-methoxyphenyl)propanoyl-methylamino]propanoic acid
CID 60989775
3-[methyl-[2-(2-propan-2-ylphenoxy)acetyl]amino]propanoic acid
CID 60988957
methyl 5-(2,6-dimethoxyphenyl)-4-oxopentanoate
CID 116811030
3-[(2-methoxyphenyl)methyl-methylamino]-3-oxopropanoic acid
CID 62232246

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid?
The IUPAC name of 3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid (CID 119362723) is 3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid is COc1cccc(OC)c1CC(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid?
The InChIKey is KGPMYOQASOSJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO5/c1-15(8-7-14(17)18)13(16)9-10-11(19-2)5-4-6-12(10)20-3/h4-6H,7-9H2,1-3H3,(H,17,18).
What are the key properties of 3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid?
3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid has a molecular weight of 281.31 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2,6-dimethoxyphenyl)acetyl]-methylamino]propanoic acid is sourced from PubChem (CID 119362723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).