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

C11H18N4O6S3 — CID 142745805

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

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(dithiocarboxyamino)-5-oxopentanoic acid (PubChem CID 142745805) has the molecular formula C11H18N4O6S3 and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(dithiocarboxyamino)-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(dithiocarboxyamino)-5-oxopentanoic acid
• PubChem CID: 142745805
• Molecular Formula: C11H18N4O6S3
• Molecular Weight: 398.49 g/mol
• Exact Mass: 398.04
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(dithiocarboxyamino)-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)(NC(=S)S)C(=O)O
• InChI: InChI=1S/C11H18N4O6S3/c12-11(9(20)21,15-10(23)24)2-1-6(16)14-5(4-22)8(19)13-3-7(17)18/h5,22H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)(H2,15,23,24)
• InChIKey: CFGKLRNUAOZVJT-UHFFFAOYSA-N
• XLogP: -2.07
• TPSA: 170.85 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	398.49
LogP ≤ 5	-2.07
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(dithiocarboxyamino)-5-oxopentanoic acid (CID 142745805) is 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(dithiocarboxyamino)-5-oxopentanoic acid.

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

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(dithiocarboxyamino)-5-oxopentanoic acid is NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)(NC(=S)S)C(=O)O.

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

The InChIKey is CFGKLRNUAOZVJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O6S3/c12-11(9(20)21,15-10(23)24)2-1-6(16)14-5(4-22)8(19)13-3-7(17)18/h5,22H,1-4,12H2,(H,13,19)(H,14,16)(H,17,18)(H,20,21)(H2,15,23,24).

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

2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(dithiocarboxyamino)-5-oxopentanoic acid has a molecular weight of 398.49 g/mol, XLogP of -2.07, 10 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-(dithiocarboxyamino)-5-oxopentanoic acid is sourced from PubChem (CID 142745805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).