3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid

C11H13NO6 — CID 117390534

IUPAC3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C(CN)C(=O)O)c1O
InChIInChI=1S/C11H13NO6/c1-18-8-3-5(10(14)15)2-6(9(8)13)7(4-12)11(16)17/h2-3,7,13H,4,12H2,1H3,(H,14,15)(H,16,17)
InChIKeyLXTODWZLYUCMFM-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.23
Rot. Bonds5

About 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid

3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid (PubChem CID 117390534) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid.

Molecular Properties

Compound Name3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
PubChem CID117390534
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid
SMILESCOc1cc(C(=O)O)cc(C(CN)C(=O)O)c1O
InChIInChI=1S/C11H13NO6/c1-18-8-3-5(10(14)15)2-6(9(8)13)7(4-12)11(16)17/h2-3,7,13H,4,12H2,1H3,(H,14,15)(H,16,17)
InChIKeyLXTODWZLYUCMFM-UHFFFAOYSA-N
XLogP0.23
TPSA130.08 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

3-amino-2-(2-hydroxy-3-methoxyphenyl)propanoic acid
CID 22339835
4-hydroxy-3,5-dimethoxybenzoic acid;hydrochloride
CID 162316978
5-(2-amino-1-carboxyethyl)-2,4-dimethoxybenzoic acid
CID 117426058
3-amino-2-(2-hydroxy-5-methoxy-3-methylphenyl)propanoic acid
CID 84689657
3-amino-2-(2-bromo-5-hydroxy-4-methoxyphenyl)propanoic acid
CID 117468195
3-amino-2-(3-cyano-4-hydroxy-5-methoxyphenyl)propanoic acid
CID 117344384
3-(1-carboxyethyl)-4,5-dimethoxybenzoic acid
CID 117388426
3-amino-2-[2,4-dimethoxy-5-(methoxymethyl)phenyl]propanoic acid
CID 117426345
3-amino-2-(4-hydroxy-3-methoxy-2,5-dimethylphenyl)propanoic acid
CID 84701186
3-amino-2-(3-bromo-4-methoxy-2-methylphenyl)propanoic acid
CID 84814181
3-amino-2-[5-(2-fluoropropan-2-yl)-2-methoxyphenyl]propanoic acid
CID 117391026
3-amino-2-(3-chloro-2-fluoro-6-hydroxy-5-methoxyphenyl)propanoic acid
CID 117413939

Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid?
The IUPAC name of 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid (CID 117390534) is 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid.
What is the SMILES notation for 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid?
The canonical SMILES for 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid is COc1cc(C(=O)O)cc(C(CN)C(=O)O)c1O.
What is the InChIKey of 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid?
The InChIKey is LXTODWZLYUCMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-18-8-3-5(10(14)15)2-6(9(8)13)7(4-12)11(16)17/h2-3,7,13H,4,12H2,1H3,(H,14,15)(H,16,17).
What are the key properties of 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid?
3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid has a molecular weight of 255.23 g/mol, XLogP of 0.23, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-1-carboxyethyl)-4-hydroxy-5-methoxybenzoic acid is sourced from PubChem (CID 117390534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).