bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid

C14H26N6O12 — CID 140506264

About bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid

bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 140506264) has the molecular formula C14H26N6O12 and a molecular weight of 470.39 g/mol. Its IUPAC name is bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

• Compound Name: bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid
• PubChem CID: 140506264
• Molecular Formula: C14H26N6O12
• Molecular Weight: 470.39 g/mol
• Exact Mass: 470.16
• IUPAC Name: bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid
• SMILES: O=C(O)CC(O)(C(=O)O)C(O)C(=O)O.[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O
• InChI: InChI=1S/C6H8O8.2C4H9N3O2/c7-2(8)1-6(14,5(12)13)3(9)4(10)11;2*1-7(4(5)6)2-3(8)9/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);2*2H2,1H3,(H3,5,6)(H,8,9)
• InChIKey: HCSYAJXTYHQCFD-UHFFFAOYSA-N
• XLogP: -4.49
• TPSA: 333.18 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.39
LogP ≤ 5	-4.49
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid?

The IUPAC name of bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid (CID 140506264) is bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid.

What is the SMILES notation for bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid?

The canonical SMILES for bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid is O=C(O)CC(O)(C(=O)O)C(O)C(=O)O.[H]/N=C(\N)N(C)CC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.

What is the InChIKey of bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid?

The InChIKey is HCSYAJXTYHQCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O8.2C4H9N3O2/c7-2(8)1-6(14,5(12)13)3(9)4(10)11;2*1-7(4(5)6)2-3(8)9/h3,9,14H,1H2,(H,7,8)(H,10,11)(H,12,13);2*2H2,1H3,(H3,5,6)(H,8,9).

What are the key properties of bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid?

bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 470.39 g/mol, XLogP of -4.49, 9 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[carbamimidoyl(methyl)amino]acetic acid);1,2-dihydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 140506264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).