2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid

C12H21N3O5 — CID 155759994

IUPAC2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid
SMILES[2H]C([2H])([2H])N(CC(=O)O)/C(=N\C(=O)OC(C)(C)C)NC(=O)CC
InChIInChI=1S/C12H21N3O5/c1-6-8(16)13-10(15(5)7-9(17)18)14-11(19)20-12(2,3)4/h6-7H2,1-5H3,(H,17,18)(H,13,14,16,19)/i5D3
InChIKeyONAITTBTGATGDR-VPYROQPTSA-N
MW290.33 g/mol
LogP0.82
Rot. Bonds4

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

2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid (PubChem CID 155759994) has the molecular formula C12H21N3O5 and a molecular weight of 290.33 g/mol. Its IUPAC name is 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid
PubChem CID155759994
Molecular FormulaC12H21N3O5
Molecular Weight290.33 g/mol
Exact Mass290.17
IUPAC Name2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid
SMILES[2H]C([2H])([2H])N(CC(=O)O)/C(=N\C(=O)OC(C)(C)C)NC(=O)CC
InChIInChI=1S/C12H21N3O5/c1-6-8(16)13-10(15(5)7-9(17)18)14-11(19)20-12(2,3)4/h6-7H2,1-5H3,(H,17,18)(H,13,14,16,19)/i5D3
InChIKeyONAITTBTGATGDR-VPYROQPTSA-N
XLogP0.82
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.33
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid?
The IUPAC name of 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid (CID 155759994) is 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid.
What is the SMILES notation for 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid?
The canonical SMILES for 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid is [2H]C([2H])([2H])N(CC(=O)O)/C(=N\C(=O)OC(C)(C)C)NC(=O)CC.
What is the InChIKey of 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid?
The InChIKey is ONAITTBTGATGDR-VPYROQPTSA-N. The full InChI is InChI=1S/C12H21N3O5/c1-6-8(16)13-10(15(5)7-9(17)18)14-11(19)20-12(2,3)4/h6-7H2,1-5H3,(H,17,18)(H,13,14,16,19)/i5D3.
What are the key properties of 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid?
2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid has a molecular weight of 290.33 g/mol, XLogP of 0.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(Z)-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propanoylcarbamimidoyl]-(trideuteriomethyl)amino]acetic acid is sourced from PubChem (CID 155759994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).