[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate

C22H29NO6 — CID 22752915

IUPAC[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
SMILESCC(N)(Cc1ccc(O)c(O)c1)C(=O)OCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO6/c1-21(23,8-13-2-3-17(24)18(25)7-13)20(27)28-12-19(26)29-22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7,14-16,24-25H,4-6,8-12,23H2,1H3
InChIKeyFMGIORMBQHYOBW-UHFFFAOYSA-N
MW403.48 g/mol
LogP2.41
Rot. Bonds6

About [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate

[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate (PubChem CID 22752915) has the molecular formula C22H29NO6 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate.

Molecular Properties

Compound Name[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
PubChem CID22752915
Molecular FormulaC22H29NO6
Molecular Weight403.48 g/mol
Exact Mass403.20
IUPAC Name[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate
SMILESCC(N)(Cc1ccc(O)c(O)c1)C(=O)OCC(=O)OC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C22H29NO6/c1-21(23,8-13-2-3-17(24)18(25)7-13)20(27)28-12-19(26)29-22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7,14-16,24-25H,4-6,8-12,23H2,1H3
InChIKeyFMGIORMBQHYOBW-UHFFFAOYSA-N
XLogP2.41
TPSA119.08 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
The IUPAC name of [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate (CID 22752915) is [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate.
What is the SMILES notation for [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
The canonical SMILES for [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate is CC(N)(Cc1ccc(O)c(O)c1)C(=O)OCC(=O)OC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
The InChIKey is FMGIORMBQHYOBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO6/c1-21(23,8-13-2-3-17(24)18(25)7-13)20(27)28-12-19(26)29-22-9-14-4-15(10-22)6-16(5-14)11-22/h2-3,7,14-16,24-25H,4-6,8-12,23H2,1H3.
What are the key properties of [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate?
[2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate has a molecular weight of 403.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-adamantyloxy)-2-oxoethyl] 2-amino-3-(3,4-dihydroxyphenyl)-2-methylpropanoate is sourced from PubChem (CID 22752915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).