2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid

C12H23N3O9 — CID 131964074

About 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid

2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid (PubChem CID 131964074) has the molecular formula C12H23N3O9 and a molecular weight of 353.33 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid
• PubChem CID: 131964074
• Molecular Formula: C12H23N3O9
• Molecular Weight: 353.33 g/mol
• Exact Mass: 353.14
• IUPAC Name: 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid
• SMILES: CC(O)C(=O)O.COC(=O)CCC(=O)O.[H]/N=C(\N)N(C)CC(=O)O
• InChI: InChI=1S/C5H8O4.C4H9N3O2.C3H6O3/c1-9-5(8)3-2-4(6)7;1-7(4(5)6)2-3(8)9;1-2(4)3(5)6/h2-3H2,1H3,(H,6,7);2H2,1H3,(H3,5,6)(H,8,9);2,4H,1H3,(H,5,6)
• InChIKey: FMWQZGHHBJBKDU-UHFFFAOYSA-N
• XLogP: -1.63
• TPSA: 211.54 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	353.33
LogP ≤ 5	-1.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid?

The IUPAC name of 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid (CID 131964074) is 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid.

What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid?

The canonical SMILES for 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid is CC(O)C(=O)O.COC(=O)CCC(=O)O.[H]/N=C(\N)N(C)CC(=O)O.

What is the InChIKey of 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid?

The InChIKey is FMWQZGHHBJBKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O4.C4H9N3O2.C3H6O3/c1-9-5(8)3-2-4(6)7;1-7(4(5)6)2-3(8)9;1-2(4)3(5)6/h2-3H2,1H3,(H,6,7);2H2,1H3,(H3,5,6)(H,8,9);2,4H,1H3,(H,5,6).

What are the key properties of 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid?

2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid has a molecular weight of 353.33 g/mol, XLogP of -1.63, 6 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxypropanoic acid;4-methoxy-4-oxobutanoic acid is sourced from PubChem (CID 131964074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).