1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate

C19H28N2O5 — CID 174494175

IUPAC1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate
SMILESCCC(CN)(C(=O)OCN(C)C(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-6-19(12-20,17(24)26-18(2,3)4)16(23)25-13-21(5)15(22)14-10-8-7-9-11-14/h7-11H,6,12-13,20H2,1-5H3
InChIKeyJBOUZEVYOZNUTC-UHFFFAOYSA-N
MW364.44 g/mol
LogP1.96
Rot. Bonds7

About 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate

1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate (PubChem CID 174494175) has the molecular formula C19H28N2O5 and a molecular weight of 364.44 g/mol. Its IUPAC name is 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate.

Molecular Properties

Compound Name1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate
PubChem CID174494175
Molecular FormulaC19H28N2O5
Molecular Weight364.44 g/mol
Exact Mass364.20
IUPAC Name1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate
SMILESCCC(CN)(C(=O)OCN(C)C(=O)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C19H28N2O5/c1-6-19(12-20,17(24)26-18(2,3)4)16(23)25-13-21(5)15(22)14-10-8-7-9-11-14/h7-11H,6,12-13,20H2,1-5H3
InChIKeyJBOUZEVYOZNUTC-UHFFFAOYSA-N
XLogP1.96
TPSA98.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate?
The IUPAC name of 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate (CID 174494175) is 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate.
What is the SMILES notation for 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate?
The canonical SMILES for 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate is CCC(CN)(C(=O)OCN(C)C(=O)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate?
The InChIKey is JBOUZEVYOZNUTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5/c1-6-19(12-20,17(24)26-18(2,3)4)16(23)25-13-21(5)15(22)14-10-8-7-9-11-14/h7-11H,6,12-13,20H2,1-5H3.
What are the key properties of 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate?
1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate has a molecular weight of 364.44 g/mol, XLogP of 1.96, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-[[benzoyl(methyl)amino]methyl] 3-O-tert-butyl 2-(aminomethyl)-2-ethylpropanedioate is sourced from PubChem (CID 174494175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).