2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid

C7H13N3O3 — CID 155759929

IUPAC2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid
SMILES[H]/N=C(\NC(=O)CC)N(CC(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C7H13N3O3/c1-3-5(11)9-7(8)10(2)4-6(12)13/h3-4H2,1-2H3,(H,12,13)(H2,8,9,11)/i2D3
InChIKeyTYQWQVRDWAPVQQ-BMSJAHLVSA-N
MW190.22 g/mol
LogP-0.54
Rot. Bonds4

About 2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid

2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid (PubChem CID 155759929) has the molecular formula C7H13N3O3 and a molecular weight of 190.22 g/mol. Its IUPAC name is 2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid
PubChem CID155759929
Molecular FormulaC7H13N3O3
Molecular Weight190.22 g/mol
Exact Mass190.11
IUPAC Name2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid
SMILES[H]/N=C(\NC(=O)CC)N(CC(=O)O)C([2H])([2H])[2H]
InChIInChI=1S/C7H13N3O3/c1-3-5(11)9-7(8)10(2)4-6(12)13/h3-4H2,1-2H3,(H,12,13)(H2,8,9,11)/i2D3
InChIKeyTYQWQVRDWAPVQQ-BMSJAHLVSA-N
XLogP-0.54
TPSA93.49 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid?
The IUPAC name of 2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid (CID 155759929) is 2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid.
What is the SMILES notation for 2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid?
The canonical SMILES for 2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid is [H]/N=C(\NC(=O)CC)N(CC(=O)O)C([2H])([2H])[2H].
What is the InChIKey of 2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid?
The InChIKey is TYQWQVRDWAPVQQ-BMSJAHLVSA-N. The full InChI is InChI=1S/C7H13N3O3/c1-3-5(11)9-7(8)10(2)4-6(12)13/h3-4H2,1-2H3,(H,12,13)(H2,8,9,11)/i2D3.
What are the key properties of 2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid?
2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid has a molecular weight of 190.22 g/mol, XLogP of -0.54, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(N-propanoylcarbamimidoyl)-(trideuteriomethyl)amino]acetic acid is sourced from PubChem (CID 155759929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).