2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid

C13H19NO5 — CID 82314338

IUPAC2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
SMILESCOc1ccc(C(O)CNC(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-8(13(16)17)14-7-10(15)9-4-5-11(18-2)12(6-9)19-3/h4-6,8,10,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyGXBIIBYYTIRGQK-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.80
Rot. Bonds7

About 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid

2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid (PubChem CID 82314338) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
PubChem CID82314338
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid
SMILESCOc1ccc(C(O)CNC(C)C(=O)O)cc1OC
InChIInChI=1S/C13H19NO5/c1-8(13(16)17)14-7-10(15)9-4-5-11(18-2)12(6-9)19-3/h4-6,8,10,14-15H,7H2,1-3H3,(H,16,17)
InChIKeyGXBIIBYYTIRGQK-UHFFFAOYSA-N
XLogP0.80
TPSA88.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[1-(3,4-dimethoxyphenyl)ethylamino]propanoic acid
CID 54959912
2-[(2-hydroxy-2-phenylethyl)amino]propanoic acid
CID 60885846
2-[[carboxy-(3,4-dimethoxyphenyl)methyl]amino]propanoic acid
CID 82344855
methyl (3S)-3-(3,4-dimethoxyphenyl)-3-hydroxypropanoate
CID 11042831
2-[[2-(4-fluorophenyl)-2-hydroxyethyl]amino]propanoic acid
CID 82313061
N-[(2R)-2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-N'-[(1S)-1-phenylethyl]oxamide
CID 99903169
4-(3,4-dimethoxyphenyl)-4-hydroxybutan-2-one
CID 24859749
N-[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]-2,2,2-trifluoroacetamide
CID 597490
2-[1-(3,4-dimethoxyphenyl)propylamino]-1-phenylethanol
CID 57000376
(1R)-1-(3,4-dimethoxyphenyl)propan-1-ol
CID 873110
2-[4-[(1S)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 78996903
2-[4-[(1R)-1-hydroxyethyl]-2-methoxyphenoxy]butanoic acid
CID 64662178

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid?
The IUPAC name of 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid (CID 82314338) is 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid is COc1ccc(C(O)CNC(C)C(=O)O)cc1OC.
What is the InChIKey of 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid?
The InChIKey is GXBIIBYYTIRGQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-8(13(16)17)14-7-10(15)9-4-5-11(18-2)12(6-9)19-3/h4-6,8,10,14-15H,7H2,1-3H3,(H,16,17).
What are the key properties of 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid?
2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(3,4-dimethoxyphenyl)-2-hydroxyethyl]amino]propanoic acid is sourced from PubChem (CID 82314338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).