3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid

C14H19NO6 — CID 3121009

IUPAC3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid
SMILESCCOC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H19NO6/c1-4-21-14(18)15-10(8-13(16)17)9-5-6-11(19-2)12(7-9)20-3/h5-7,10H,4,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyBLJMNENXOOXVGK-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.97
Rot. Bonds7

About 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid

3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid (PubChem CID 3121009) has the molecular formula C14H19NO6 and a molecular weight of 297.31 g/mol. Its IUPAC name is 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid.

Molecular Properties

Compound Name3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid
PubChem CID3121009
Molecular FormulaC14H19NO6
Molecular Weight297.31 g/mol
Exact Mass297.12
IUPAC Name3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid
SMILESCCOC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C14H19NO6/c1-4-21-14(18)15-10(8-13(16)17)9-5-6-11(19-2)12(7-9)20-3/h5-7,10H,4,8H2,1-3H3,(H,15,18)(H,16,17)
InChIKeyBLJMNENXOOXVGK-UHFFFAOYSA-N
XLogP1.97
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid?
The IUPAC name of 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid (CID 3121009) is 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid.
What is the SMILES notation for 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid?
The canonical SMILES for 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid is CCOC(=O)NC(CC(=O)O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid?
The InChIKey is BLJMNENXOOXVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO6/c1-4-21-14(18)15-10(8-13(16)17)9-5-6-11(19-2)12(7-9)20-3/h5-7,10H,4,8H2,1-3H3,(H,15,18)(H,16,17).
What are the key properties of 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid?
3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid has a molecular weight of 297.31 g/mol, XLogP of 1.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethoxyphenyl)-3-(ethoxycarbonylamino)propanoic acid is sourced from PubChem (CID 3121009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).