3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid

C12H17NO5 — CID 14070860

IUPAC3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid
SMILESCCN(C)C(C(=O)O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO5/c1-3-13(2)10(12(17)18)11(16)7-4-5-8(14)9(15)6-7/h4-6,10-11,14-16H,3H2,1-2H3,(H,17,18)
InChIKeyAJTZXFCHURGHFF-UHFFFAOYSA-N
MW255.27 g/mol
LogP0.54
Rot. Bonds5

About 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid

3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid (PubChem CID 14070860) has the molecular formula C12H17NO5 and a molecular weight of 255.27 g/mol. Its IUPAC name is 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid
PubChem CID14070860
Molecular FormulaC12H17NO5
Molecular Weight255.27 g/mol
Exact Mass255.11
IUPAC Name3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid
SMILESCCN(C)C(C(=O)O)C(O)c1ccc(O)c(O)c1
InChIInChI=1S/C12H17NO5/c1-3-13(2)10(12(17)18)11(16)7-4-5-8(14)9(15)6-7/h4-6,10-11,14-16H,3H2,1-2H3,(H,17,18)
InChIKeyAJTZXFCHURGHFF-UHFFFAOYSA-N
XLogP0.54
TPSA101.23 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid?
The IUPAC name of 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid (CID 14070860) is 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid.
What is the SMILES notation for 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid?
The canonical SMILES for 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid is CCN(C)C(C(=O)O)C(O)c1ccc(O)c(O)c1.
What is the InChIKey of 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid?
The InChIKey is AJTZXFCHURGHFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO5/c1-3-13(2)10(12(17)18)11(16)7-4-5-8(14)9(15)6-7/h4-6,10-11,14-16H,3H2,1-2H3,(H,17,18).
What are the key properties of 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid?
3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid has a molecular weight of 255.27 g/mol, XLogP of 0.54, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dihydroxyphenyl)-2-[ethyl(methyl)amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 14070860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).