2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate

C19H35N3O6 — CID 122587937

IUPAC2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)OCC(C)(C)C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O6/c1-17(2,3)12-26-13(23)11-22(10)14(20-15(24)27-18(4,5)6)21-16(25)28-19(7,8)9/h11-12H2,1-10H3,(H,20,21,24,25)/i10D3
InChIKeySLFDUXOHUAPEIO-OCNHOKSRSA-N
MW404.52 g/mol
LogP3.32
Rot. Bonds4

About 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate

2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate (PubChem CID 122587937) has the molecular formula C19H35N3O6 and a molecular weight of 404.52 g/mol. Its IUPAC name is 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate.

Molecular Properties

Compound Name2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate
PubChem CID122587937
Molecular FormulaC19H35N3O6
Molecular Weight404.52 g/mol
Exact Mass404.27
IUPAC Name2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate
SMILES[2H]C([2H])([2H])N(CC(=O)OCC(C)(C)C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C19H35N3O6/c1-17(2,3)12-26-13(23)11-22(10)14(20-15(24)27-18(4,5)6)21-16(25)28-19(7,8)9/h11-12H2,1-10H3,(H,20,21,24,25)/i10D3
InChIKeySLFDUXOHUAPEIO-OCNHOKSRSA-N
XLogP3.32
TPSA106.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.52
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(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 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate?
The IUPAC name of 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate (CID 122587937) is 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate.
What is the SMILES notation for 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate?
The canonical SMILES for 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate is [2H]C([2H])([2H])N(CC(=O)OCC(C)(C)C)C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate?
The InChIKey is SLFDUXOHUAPEIO-OCNHOKSRSA-N. The full InChI is InChI=1S/C19H35N3O6/c1-17(2,3)12-26-13(23)11-22(10)14(20-15(24)27-18(4,5)6)21-16(25)28-19(7,8)9/h11-12H2,1-10H3,(H,20,21,24,25)/i10D3.
What are the key properties of 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate?
2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate has a molecular weight of 404.52 g/mol, XLogP of 3.32, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropyl 2-[[N,N'-bis[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]-(trideuteriomethyl)amino]acetate is sourced from PubChem (CID 122587937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).