methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate

C13H23N3O5 — CID 155760084

IUPACmethyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)OC)/C(=N\C(=O)OC(C)(C)C)NC(=O)CC
InChIInChI=1S/C13H23N3O5/c1-7-9(17)14-11(16(5)8-10(18)20-6)15-12(19)21-13(2,3)4/h7-8H2,1-6H3,(H,14,15,17,19)/i5D3
InChIKeyJLRIENAVTUHLQP-VPYROQPTSA-N
MW304.36 g/mol
LogP0.91
Rot. Bonds4

About methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate

methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate (PubChem CID 155760084) has the molecular formula C13H23N3O5 and a molecular weight of 304.36 g/mol. Its IUPAC name is methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate
PubChem CID155760084
Molecular FormulaC13H23N3O5
Molecular Weight304.36 g/mol
Exact Mass304.18
IUPAC Namemethyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)OC)/C(=N\C(=O)OC(C)(C)C)NC(=O)CC
InChIInChI=1S/C13H23N3O5/c1-7-9(17)14-11(16(5)8-10(18)20-6)15-12(19)21-13(2,3)4/h7-8H2,1-6H3,(H,14,15,17,19)/i5D3
InChIKeyJLRIENAVTUHLQP-VPYROQPTSA-N
XLogP0.91
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate 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 methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate?
The IUPAC name of methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate (CID 155760084) is methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate.
What is the SMILES notation for methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate?
The canonical SMILES for methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate is [2H]C([2H])([2H])N(CC(=O)OC)/C(=N\C(=O)OC(C)(C)C)NC(=O)CC.
What is the InChIKey of methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate?
The InChIKey is JLRIENAVTUHLQP-VPYROQPTSA-N. The full InChI is InChI=1S/C13H23N3O5/c1-7-9(17)14-11(16(5)8-10(18)20-6)15-12(19)21-13(2,3)4/h7-8H2,1-6H3,(H,14,15,17,19)/i5D3.
What are the key properties of methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate?
methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate has a molecular weight of 304.36 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetate is sourced from PubChem (CID 155760084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).