3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid

C13H19NO5 — CID 117426345

IUPAC3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cc(C(CN)C(=O)O)c(OC)cc1OC
InChIInChI=1S/C13H19NO5/c1-17-7-8-4-9(10(6-14)13(15)16)12(19-3)5-11(8)18-2/h4-5,10H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyWDQCLBOHLPOABS-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.98
Rot. Bonds7

About 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid

3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid (PubChem CID 117426345) has the molecular formula C13H19NO5 and a molecular weight of 269.30 g/mol. Its IUPAC name is 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid
PubChem CID117426345
Molecular FormulaC13H19NO5
Molecular Weight269.30 g/mol
Exact Mass269.13
IUPAC Name3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid
SMILESCOCc1cc(C(CN)C(=O)O)c(OC)cc1OC
InChIInChI=1S/C13H19NO5/c1-17-7-8-4-9(10(6-14)13(15)16)12(19-3)5-11(8)18-2/h4-5,10H,6-7,14H2,1-3H3,(H,15,16)
InChIKeyWDQCLBOHLPOABS-UHFFFAOYSA-N
XLogP0.98
TPSA91.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-amino-1-[2,4-dimethoxy-5-(methoxymethyl)phenyl]ethanol
CID 117355258
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
CID 117426862
ethyl 2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]-2-hydroxyacetate
CID 117457710
3-amino-2-[2-hydroxy-3-(methoxymethyl)phenyl]propanoic acid
CID 117323019
3-amino-2-[5-bromo-2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117491139
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385454
2-[2,5-dimethoxy-4-(methoxymethyl)phenyl]acetic acid
CID 117353062
3-amino-2-[2-fluoro-3-(methoxymethyl)phenyl]propanoic acid
CID 117326599
2-amino-1-[2,4-dimethoxy-5-(methoxymethyl)phenyl]ethanone
CID 117350605
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534

Frequently Asked Questions

What is the IUPAC name of 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid (CID 117426345) is 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid is COCc1cc(C(CN)C(=O)O)c(OC)cc1OC.
What is the InChIKey of 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid?
The InChIKey is WDQCLBOHLPOABS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO5/c1-17-7-8-4-9(10(6-14)13(15)16)12(19-3)5-11(8)18-2/h4-5,10H,6-7,14H2,1-3H3,(H,15,16).
What are the key properties of 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid?
3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid has a molecular weight of 269.30 g/mol, XLogP of 0.98, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid is sourced from PubChem (CID 117426345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).