2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

C14H20N4O8S — CID 70293198

About 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 70293198) has the molecular formula C14H20N4O8S and a molecular weight of 404.40 g/mol. Its IUPAC name is 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 70293198
• Molecular Formula: C14H20N4O8S
• Molecular Weight: 404.40 g/mol
• Exact Mass: 404.10
• IUPAC Name: 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(CCC(=O)NC(CSC1CC(=O)NC1=O)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C14H20N4O8S/c15-6(14(25)26)1-2-9(19)17-7(12(23)16-4-11(21)22)5-27-8-3-10(20)18-13(8)24/h6-8H,1-5,15H2,(H,16,23)(H,17,19)(H,21,22)(H,25,26)(H,18,20,24)
• InChIKey: GCYDUOSIKYYCLW-UHFFFAOYSA-N
• XLogP: -2.99
• TPSA: 204.99 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	404.40
LogP ≤ 5	-2.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid (CID 70293198) is 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is NC(CCC(=O)NC(CSC1CC(=O)NC1=O)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is GCYDUOSIKYYCLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O8S/c15-6(14(25)26)1-2-9(19)17-7(12(23)16-4-11(21)22)5-27-8-3-10(20)18-13(8)24/h6-8H,1-5,15H2,(H,16,23)(H,17,19)(H,21,22)(H,25,26)(H,18,20,24).

What are the key properties of 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid?

2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 404.40 g/mol, XLogP of -2.99, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-[[1-(carboxymethylamino)-3-(2,5-dioxopyrrolidin-3-yl)sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 70293198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).