2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid

C14H16N2O8S2 — CID 54509190

About 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid

2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (PubChem CID 54509190) has the molecular formula C14H16N2O8S2 and a molecular weight of 404.42 g/mol. Its IUPAC name is 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.

Molecular Properties

• Compound Name: 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
• PubChem CID: 54509190
• Molecular Formula: C14H16N2O8S2
• Molecular Weight: 404.42 g/mol
• Exact Mass: 404.03
• IUPAC Name: 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid
• SMILES: O=C(O)C(Cn1c(O)ccc1O)SSC(Cn1c(O)ccc1O)C(=O)O
• InChI: InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)5-7(13(21)22)25-26-8(14(23)24)6-16-11(19)3-4-12(16)20/h1-4,7-8,17-20H,5-6H2,(H,21,22)(H,23,24)
• InChIKey: YHXFQPXNIJLFJB-UHFFFAOYSA-N
• XLogP: 1.10
• TPSA: 165.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	404.42
LogP ≤ 5	1.10
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?

The IUPAC name of 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid (CID 54509190) is 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid.

What is the SMILES notation for 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?

The canonical SMILES for 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid is O=C(O)C(Cn1c(O)ccc1O)SSC(Cn1c(O)ccc1O)C(=O)O.

What is the InChIKey of 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?

The InChIKey is YHXFQPXNIJLFJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O8S2/c17-9-1-2-10(18)15(9)5-7(13(21)22)25-26-8(14(23)24)6-16-11(19)3-4-12(16)20/h1-4,7-8,17-20H,5-6H2,(H,21,22)(H,23,24).

What are the key properties of 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid?

2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid has a molecular weight of 404.42 g/mol, XLogP of 1.10, 9 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-carboxy-2-(2,5-dihydroxypyrrol-1-yl)ethyl]disulfanyl]-3-(2,5-dihydroxypyrrol-1-yl)propanoic acid is sourced from PubChem (CID 54509190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).