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

C11H15NO4 — CID 597182

IUPAC3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(N)CC(=O)O)cc1OC
InChIInChI=1S/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKeyFGCXSFRGPCUBPW-UHFFFAOYSA-N
MW225.24 g/mol
LogP1.18
Rot. Bonds5

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

3-amino-3-(3,4-dimethoxyphenyl)propanoic acid (PubChem CID 597182) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid.

Molecular Properties

Compound Name3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
PubChem CID597182
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name3-amino-3-(3,4-dimethoxyphenyl)propanoic acid
SMILESCOc1ccc(C(N)CC(=O)O)cc1OC
InChIInChI=1S/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14)
InChIKeyFGCXSFRGPCUBPW-UHFFFAOYSA-N
XLogP1.18
TPSA81.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid?
The IUPAC name of 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid (CID 597182) is 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid.
What is the SMILES notation for 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid?
The canonical SMILES for 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid is COc1ccc(C(N)CC(=O)O)cc1OC.
What is the InChIKey of 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid?
The InChIKey is FGCXSFRGPCUBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO4/c1-15-9-4-3-7(5-10(9)16-2)8(12)6-11(13)14/h3-5,8H,6,12H2,1-2H3,(H,13,14).
What are the key properties of 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid?
3-amino-3-(3,4-dimethoxyphenyl)propanoic acid has a molecular weight of 225.24 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-(3,4-dimethoxyphenyl)propanoic acid is sourced from PubChem (CID 597182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).