5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid

C12H15NO6 — CID 117426058

IUPAC5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(CN)C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-18-9-4-10(19-2)7(11(14)15)3-6(9)8(5-13)12(16)17/h3-4,8H,5,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPZSALJBCRJYSSV-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.53
Rot. Bonds6

About 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid

5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid (PubChem CID 117426058) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid.

Molecular Properties

Compound Name5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
PubChem CID117426058
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Name5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
SMILESCOc1cc(OC)c(C(CN)C(=O)O)cc1C(=O)O
InChIInChI=1S/C12H15NO6/c1-18-9-4-10(19-2)7(11(14)15)3-6(9)8(5-13)12(16)17/h3-4,8H,5,13H2,1-2H3,(H,14,15)(H,16,17)
InChIKeyPZSALJBCRJYSSV-UHFFFAOYSA-N
XLogP0.53
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117426345
3-amino-2-(4-ethyl-2-methoxy-5-methylsulfanylphenyl)propanoic acid
CID 117426862
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
CID 117390534
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-amino-2-(6-methoxy-4H-1,3-benzodioxin-7-yl)propanoic acid
CID 117385454
3-amino-2-(5-bromo-3-fluoro-2-methoxyphenyl)propanoic acid
CID 117471394
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026
3-amino-2-(3-methoxy-2-methylphenyl)propanoic acid
CID 115005834
3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
3-amino-2-[5-[2-(dimethylamino)ethyl]-2-methoxyphenyl]propanoic acid
CID 117420134
5-(2-carboxy-1-cyclopropylethyl)-2,4-dimethoxybenzoic acid
CID 117474720

Frequently Asked Questions

What is the IUPAC name of 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid?
The IUPAC name of 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid (CID 117426058) is 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid.
What is the SMILES notation for 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid?
The canonical SMILES for 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid is COc1cc(OC)c(C(CN)C(=O)O)cc1C(=O)O.
What is the InChIKey of 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid?
The InChIKey is PZSALJBCRJYSSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-18-9-4-10(19-2)7(11(14)15)3-6(9)8(5-13)12(16)17/h3-4,8H,5,13H2,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid?
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid has a molecular weight of 269.25 g/mol, XLogP of 0.53, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid is sourced from PubChem (CID 117426058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).