[1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate

C23H36N2O7 — CID 165162660

IUPAC[1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
SMILESCCOc1ccccc1OCC1CN(C(=O)OC(OC(=O)C(N)C(C)C)C(C)C)CCO1
InChIInChI=1S/C23H36N2O7/c1-6-28-18-9-7-8-10-19(18)30-14-17-13-25(11-12-29-17)23(27)32-22(16(4)5)31-21(26)20(24)15(2)3/h7-10,15-17,20,22H,6,11-14,24H2,1-5H3
InChIKeyAKZFBOMRZIJFJQ-UHFFFAOYSA-N
MW452.55 g/mol
LogP2.81
Rot. Bonds10

About [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate

[1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate (PubChem CID 165162660) has the molecular formula C23H36N2O7 and a molecular weight of 452.55 g/mol. Its IUPAC name is [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate.

Molecular Properties

Compound Name[1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
PubChem CID165162660
Molecular FormulaC23H36N2O7
Molecular Weight452.55 g/mol
Exact Mass452.25
IUPAC Name[1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate
SMILESCCOc1ccccc1OCC1CN(C(=O)OC(OC(=O)C(N)C(C)C)C(C)C)CCO1
InChIInChI=1S/C23H36N2O7/c1-6-28-18-9-7-8-10-19(18)30-14-17-13-25(11-12-29-17)23(27)32-22(16(4)5)31-21(26)20(24)15(2)3/h7-10,15-17,20,22H,6,11-14,24H2,1-5H3
InChIKeyAKZFBOMRZIJFJQ-UHFFFAOYSA-N
XLogP2.81
TPSA109.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.55
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate?
The IUPAC name of [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate (CID 165162660) is [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate.
What is the SMILES notation for [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate?
The canonical SMILES for [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate is CCOc1ccccc1OCC1CN(C(=O)OC(OC(=O)C(N)C(C)C)C(C)C)CCO1.
What is the InChIKey of [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate?
The InChIKey is AKZFBOMRZIJFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O7/c1-6-28-18-9-7-8-10-19(18)30-14-17-13-25(11-12-29-17)23(27)32-22(16(4)5)31-21(26)20(24)15(2)3/h7-10,15-17,20,22H,6,11-14,24H2,1-5H3.
What are the key properties of [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate?
[1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate has a molecular weight of 452.55 g/mol, XLogP of 2.81, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-amino-3-methylbutanoyl)oxy-2-methylpropyl] 2-[(2-ethoxyphenoxy)methyl]morpholine-4-carboxylate is sourced from PubChem (CID 165162660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).