sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate

C7H12N3NaO5 — CID 23721155

IUPACsodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate
SMILESCC(=O)C(=O)[O-].[H]/N=C(\N)N(C)CC(=O)O.[Na+]
InChIInChI=1S/C4H9N3O2.C3H4O3.Na/c1-7(4(5)6)2-3(8)9;1-2(4)3(5)6;/h2H2,1H3,(H3,5,6)(H,8,9);1H3,(H,5,6);/q;;+1/p-1
InChIKeyCTORLXDTHCJUQV-UHFFFAOYSA-M
MW241.18 g/mol
LogP-5.77
Rot. Bonds3

About sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate

sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate (PubChem CID 23721155) has the molecular formula C7H12N3NaO5 and a molecular weight of 241.18 g/mol. Its IUPAC name is sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate.

Molecular Properties

Compound Namesodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate
PubChem CID23721155
Molecular FormulaC7H12N3NaO5
Molecular Weight241.18 g/mol
Exact Mass241.07
IUPAC Namesodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate
SMILESCC(=O)C(=O)[O-].[H]/N=C(\N)N(C)CC(=O)O.[Na+]
InChIInChI=1S/C4H9N3O2.C3H4O3.Na/c1-7(4(5)6)2-3(8)9;1-2(4)3(5)6;/h2H2,1H3,(H3,5,6)(H,8,9);1H3,(H,5,6);/q;;+1/p-1
InChIKeyCTORLXDTHCJUQV-UHFFFAOYSA-M
XLogP-5.77
TPSA147.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.18
LogP ≤ 5-5.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'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 sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate?
The IUPAC name of sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate (CID 23721155) is sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate.
What is the SMILES notation for sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate?
The canonical SMILES for sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate is CC(=O)C(=O)[O-].[H]/N=C(\N)N(C)CC(=O)O.[Na+].
What is the InChIKey of sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate?
The InChIKey is CTORLXDTHCJUQV-UHFFFAOYSA-M. The full InChI is InChI=1S/C4H9N3O2.C3H4O3.Na/c1-7(4(5)6)2-3(8)9;1-2(4)3(5)6;/h2H2,1H3,(H3,5,6)(H,8,9);1H3,(H,5,6);/q;;+1/p-1.
What are the key properties of sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate?
sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate has a molecular weight of 241.18 g/mol, XLogP of -5.77, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[carbamimidoyl(methyl)amino]acetic acid;2-oxopropanoate is sourced from PubChem (CID 23721155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).