2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid

C4H9N3O5S — CID 140979869

IUPAC2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid
SMILES[H]/N=C(\N)N(C)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H9N3O5S/c1-7(4(5)6)2(3(8)9)13(10,11)12/h2H,1H3,(H3,5,6)(H,8,9)(H,10,11,12)
InChIKeyWLSICYWGKVUZAD-UHFFFAOYSA-N
MW211.20 g/mol
LogP-1.89
Rot. Bonds3

About 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid

2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid (PubChem CID 140979869) has the molecular formula C4H9N3O5S and a molecular weight of 211.20 g/mol. Its IUPAC name is 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid.

Molecular Properties

Compound Name2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid
PubChem CID140979869
Molecular FormulaC4H9N3O5S
Molecular Weight211.20 g/mol
Exact Mass211.03
IUPAC Name2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid
SMILES[H]/N=C(\N)N(C)C(C(=O)O)S(=O)(=O)O
InChIInChI=1S/C4H9N3O5S/c1-7(4(5)6)2(3(8)9)13(10,11)12/h2H,1H3,(H3,5,6)(H,8,9)(H,10,11,12)
InChIKeyWLSICYWGKVUZAD-UHFFFAOYSA-N
XLogP-1.89
TPSA144.78 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.20
LogP ≤ 5-1.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

2-[carbamimidoyl(methyl)amino]-3,3,3-trideuteriopropanoic acid
CID 176514595
2-[carbamimidoyl(methyl)amino]but-3-enoic acid
CID 175022605
2-[carbamimidoyl(methyl)amino]-2-(2-hydroxypropanoyloxy)acetic acid
CID 141283328
1-(1-hydroxyethyl)-1-methylguanidine
CID 21449246
2-[amino(carbamimidoyl)amino]propanoic acid
CID 21123865
5-amino-5-[carbamimidoyl(methyl)amino]pentanoic acid
CID 174812076
acetic acid;1-ethyl-1-propan-2-ylguanidine
CID 174402790
2-[carbamimidoyl(methyl)amino]acetic acid;chromium
CID 174525318
2-[carbamimidoyl(methyl)amino]acetic acid;carbonic acid
CID 87214776
2-aminobutanedioic acid;2-[carbamimidoyl(methyl)amino]acetic acid
CID 10286051
2-[carbamimidoyl(methyl)amino]acetic acid;2-hydroxybutanedioic acid
CID 10355479
potassium;2-[carbamimidoyl(methyl)amino]acetic acid;hydride
CID 173111942

Frequently Asked Questions

What is the IUPAC name of 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid?
The IUPAC name of 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid (CID 140979869) is 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid.
What is the SMILES notation for 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid?
The canonical SMILES for 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid is [H]/N=C(\N)N(C)C(C(=O)O)S(=O)(=O)O.
What is the InChIKey of 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid?
The InChIKey is WLSICYWGKVUZAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9N3O5S/c1-7(4(5)6)2(3(8)9)13(10,11)12/h2H,1H3,(H3,5,6)(H,8,9)(H,10,11,12).
What are the key properties of 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid?
2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid has a molecular weight of 211.20 g/mol, XLogP of -1.89, 3 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carbamimidoyl(methyl)amino]-2-sulfoacetic acid is sourced from PubChem (CID 140979869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).