3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid

C14H17NO5 — CID 174841587

IUPAC3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid
SMILESC=CC(=O)ON(C)C(C)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-4-12(17)20-15(3)14(2,13(18)19)9-10-5-7-11(16)8-6-10/h4-8,16H,1,9H2,2-3H3,(H,18,19)
InChIKeyJULDMRMWUTZNTK-UHFFFAOYSA-N
MW279.29 g/mol
LogP1.35
Rot. Bonds6

About 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid

3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid (PubChem CID 174841587) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid.

Molecular Properties

Compound Name3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid
PubChem CID174841587
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Name3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid
SMILESC=CC(=O)ON(C)C(C)(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C14H17NO5/c1-4-12(17)20-15(3)14(2,13(18)19)9-10-5-7-11(16)8-6-10/h4-8,16H,1,9H2,2-3H3,(H,18,19)
InChIKeyJULDMRMWUTZNTK-UHFFFAOYSA-N
XLogP1.35
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid?
The IUPAC name of 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid (CID 174841587) is 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid.
What is the SMILES notation for 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid?
The canonical SMILES for 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid is C=CC(=O)ON(C)C(C)(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid?
The InChIKey is JULDMRMWUTZNTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-4-12(17)20-15(3)14(2,13(18)19)9-10-5-7-11(16)8-6-10/h4-8,16H,1,9H2,2-3H3,(H,18,19).
What are the key properties of 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid?
3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid has a molecular weight of 279.29 g/mol, XLogP of 1.35, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-hydroxyphenyl)-2-methyl-2-[methyl(prop-2-enoyloxy)amino]propanoic acid is sourced from PubChem (CID 174841587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).