2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid

C11H27N4O9P — CID 174395686

About 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid

2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid (PubChem CID 174395686) has the molecular formula C11H27N4O9P and a molecular weight of 390.33 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid.

Molecular Properties

• Compound Name: 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid
• PubChem CID: 174395686
• Molecular Formula: C11H27N4O9P
• Molecular Weight: 390.33 g/mol
• Exact Mass: 390.15
• IUPAC Name: 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid
• SMILES: C[N+](C)(C)CC(O)CC(=O)[O-].O=P(O)(O)O.[H]/N=C(\N)N(C)CC(=O)O
• InChI: InChI=1S/C7H15NO3.C4H9N3O2.H3O4P/c1-8(2,3)5-6(9)4-7(10)11;1-7(4(5)6)2-3(8)9;1-5(2,3)4/h6,9H,4-5H2,1-3H3;2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4)
• InChIKey: JVWMVSZVPWEFTG-UHFFFAOYSA-N
• XLogP: -3.84
• TPSA: 228.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	390.33
LogP ≤ 5	-3.84
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid?

The IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid (CID 174395686) is 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid.

What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid?

The canonical SMILES for 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid is C[N+](C)(C)CC(O)CC(=O)[O-].O=P(O)(O)O.[H]/N=C(\N)N(C)CC(=O)O.

What is the InChIKey of 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid?

The InChIKey is JVWMVSZVPWEFTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15NO3.C4H9N3O2.H3O4P/c1-8(2,3)5-6(9)4-7(10)11;1-7(4(5)6)2-3(8)9;1-5(2,3)4/h6,9H,4-5H2,1-3H3;2H2,1H3,(H3,5,6)(H,8,9);(H3,1,2,3,4).

What are the key properties of 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid?

2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid has a molecular weight of 390.33 g/mol, XLogP of -3.84, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carbamimidoyl(methyl)amino]acetic acid;3-hydroxy-4-(trimethylazaniumyl)butanoate;phosphoric acid is sourced from PubChem (CID 174395686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).