2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid

C18H29N3O9S2 — CID 163550021

About 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid

2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid (PubChem CID 163550021) has the molecular formula C18H29N3O9S2 and a molecular weight of 495.58 g/mol. Its IUPAC name is 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid
• PubChem CID: 163550021
• Molecular Formula: C18H29N3O9S2
• Molecular Weight: 495.58 g/mol
• Exact Mass: 495.13
• IUPAC Name: 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid
• SMILES: CCSSCCNC(=O)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H29N3O9S2/c1-2-31-32-10-9-19-13(22)5-6-14(23)20-11(3-7-15(24)25)17(28)21-12(18(29)30)4-8-16(26)27/h11-12H,2-10H2,1H3,(H,19,22)(H,20,23)(H,21,28)(H,24,25)(H,26,27)(H,29,30)
• InChIKey: FIHINGDHZLRWLA-UHFFFAOYSA-N
• XLogP: 0.07
• TPSA: 199.20 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.58
LogP ≤ 5	0.07
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid (CID 163550021) is 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid is CCSSCCNC(=O)CCC(=O)NC(CCC(=O)O)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid?

The InChIKey is FIHINGDHZLRWLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O9S2/c1-2-31-32-10-9-19-13(22)5-6-14(23)20-11(3-7-15(24)25)17(28)21-12(18(29)30)4-8-16(26)27/h11-12H,2-10H2,1H3,(H,19,22)(H,20,23)(H,21,28)(H,24,25)(H,26,27)(H,29,30).

What are the key properties of 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid?

2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid has a molecular weight of 495.58 g/mol, XLogP of 0.07, 18 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-carboxy-2-[[4-[2-(ethyldisulfanyl)ethylamino]-4-oxobutanoyl]amino]butanoyl]amino]pentanedioic acid is sourced from PubChem (CID 163550021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).