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

C14H18N4O8S — CID 175089835

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

5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(2,5-dioxopyrrol-1-yl)amino]-5-oxopentanoic acid (PubChem CID 175089835) has the molecular formula C14H18N4O8S and a molecular weight of 402.39 g/mol. Its IUPAC name is 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(2,5-dioxopyrrol-1-yl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(2,5-dioxopyrrol-1-yl)amino]-5-oxopentanoic acid
• PubChem CID: 175089835
• Molecular Formula: C14H18N4O8S
• Molecular Weight: 402.39 g/mol
• Exact Mass: 402.08
• IUPAC Name: 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(2,5-dioxopyrrol-1-yl)amino]-5-oxopentanoic acid
• SMILES: O=C(O)CNC(=O)C(CS)NC(=O)CCC(NN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C14H18N4O8S/c19-9(16-8(6-27)13(24)15-5-12(22)23)2-1-7(14(25)26)17-18-10(20)3-4-11(18)21/h3-4,7-8,17,27H,1-2,5-6H2,(H,15,24)(H,16,19)(H,22,23)(H,25,26)
• InChIKey: JABRAHZOAQLJOK-UHFFFAOYSA-N
• XLogP: -2.74
• TPSA: 182.21 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	402.39
LogP ≤ 5	-2.74
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(2,5-dioxopyrrol-1-yl)amino]-5-oxopentanoic acid (CID 175089835) is 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(2,5-dioxopyrrol-1-yl)amino]-5-oxopentanoic acid.

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

The canonical SMILES for 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(2,5-dioxopyrrol-1-yl)amino]-5-oxopentanoic acid is O=C(O)CNC(=O)C(CS)NC(=O)CCC(NN1C(=O)C=CC1=O)C(=O)O.

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

The InChIKey is JABRAHZOAQLJOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O8S/c19-9(16-8(6-27)13(24)15-5-12(22)23)2-1-7(14(25)26)17-18-10(20)3-4-11(18)21/h3-4,7-8,17,27H,1-2,5-6H2,(H,15,24)(H,16,19)(H,22,23)(H,25,26).

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

5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(2,5-dioxopyrrol-1-yl)amino]-5-oxopentanoic acid has a molecular weight of 402.39 g/mol, XLogP of -2.74, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-2-[(2,5-dioxopyrrol-1-yl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 175089835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).