sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate

C11H17N4NaO7S — CID 166682389

About sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate

sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate (PubChem CID 166682389) has the molecular formula C11H17N4NaO7S and a molecular weight of 372.34 g/mol. Its IUPAC name is sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate.

Molecular Properties

• Compound Name: sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate
• PubChem CID: 166682389
• Molecular Formula: C11H17N4NaO7S
• Molecular Weight: 372.34 g/mol
• Exact Mass: 372.07
• IUPAC Name: sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate
• SMILES: N#C[O-].NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.[Na+]
• InChI: InChI=1S/C10H17N3O6S.CHNO.Na/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;2-1-3;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);3H;/q;;+1/p-1
• InChIKey: XRUKRQZFJHDOJE-UHFFFAOYSA-M
• XLogP: -6.37
• TPSA: 205.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	372.34
LogP ≤ 5	-6.37
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate?

The IUPAC name of sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate (CID 166682389) is sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate.

What is the SMILES notation for sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate?

The canonical SMILES for sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate is N#C[O-].NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O.[Na+].

What is the InChIKey of sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate?

The InChIKey is XRUKRQZFJHDOJE-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H17N3O6S.CHNO.Na/c11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16;2-1-3;/h5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19);3H;/q;;+1/p-1.

What are the key properties of sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate?

sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate has a molecular weight of 372.34 g/mol, XLogP of -6.37, 9 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid;cyanate is sourced from PubChem (CID 166682389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).