2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid

C5H11N3O2 — CID 176514595

IUPAC2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid
SMILES[H]/N=C(\N)N(C)C(C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C5H11N3O2/c1-3(4(9)10)8(2)5(6)7/h3H,1-2H3,(H3,6,7)(H,9,10)/i1D3
InChIKeyLWYWAUJJEVGBLG-FIBGUPNXSA-N
MW148.18 g/mol
LogP-0.72
Rot. Bonds3

About 2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid

2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid (PubChem CID 176514595) has the molecular formula C5H11N3O2 and a molecular weight of 148.18 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid
PubChem CID176514595
Molecular FormulaC5H11N3O2
Molecular Weight148.18 g/mol
Exact Mass148.10
IUPAC Name2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid
SMILES[H]/N=C(\N)N(C)C(C(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C5H11N3O2/c1-3(4(9)10)8(2)5(6)7/h3H,1-2H3,(H3,6,7)(H,9,10)/i1D3
InChIKeyLWYWAUJJEVGBLG-FIBGUPNXSA-N
XLogP-0.72
TPSA90.41 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500148.18
LogP ≤ 5-0.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid (CID 176514595) is 2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid is [H]/N=C(\N)N(C)C(C(=O)O)C([2H])([2H])[2H].
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid?
The InChIKey is LWYWAUJJEVGBLG-FIBGUPNXSA-N. The full InChI is InChI=1S/C5H11N3O2/c1-3(4(9)10)8(2)5(6)7/h3H,1-2H3,(H3,6,7)(H,9,10)/i1D3.
What are the key properties of 2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid?
2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid has a molecular weight of 148.18 g/mol, XLogP of -0.72, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid is sourced from PubChem (CID 176514595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).