bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron

C18H30Fe2N8O6S4 — CID 173006268

About bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron

bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron (PubChem CID 173006268) has the molecular formula C18H30Fe2N8O6S4 and a molecular weight of 694.45 g/mol. Its IUPAC name is bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron.

Molecular Properties

• Compound Name: bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron
• PubChem CID: 173006268
• Molecular Formula: C18H30Fe2N8O6S4
• Molecular Weight: 694.45 g/mol
• Exact Mass: 693.99
• IUPAC Name: bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron
• SMILES: N[C@@H](CS)C(=O)SSC(=O)[C@@H](N)CS.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.[Fe].[Fe]
• InChI: InChI=1S/2C6H9N3O2.C6H12N2O2S4.2Fe/c2*7-5(6(10)11)1-4-2-8-3-9-4;7-3(1-11)5(9)13-14-6(10)4(8)2-12;;/h2*2-3,5H,1,7H2,(H,8,9)(H,10,11);3-4,11-12H,1-2,7-8H2;;/t2*5-;3-,4-;;/m000../s1
• InChIKey: OHPMDBQKZPXHIR-WAJRKKANSA-N
• XLogP: -1.34
• TPSA: 270.18 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.45
LogP ≤ 5	-1.34
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron?

The IUPAC name of bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron (CID 173006268) is bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron.

What is the SMILES notation for bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron?

The canonical SMILES for bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron is N[C@@H](CS)C(=O)SSC(=O)[C@@H](N)CS.N[C@@H](Cc1cnc[nH]1)C(=O)O.N[C@@H](Cc1cnc[nH]1)C(=O)O.[Fe].[Fe].

What is the InChIKey of bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron?

The InChIKey is OHPMDBQKZPXHIR-WAJRKKANSA-N. The full InChI is InChI=1S/2C6H9N3O2.C6H12N2O2S4.2Fe/c2*7-5(6(10)11)1-4-2-8-3-9-4;7-3(1-11)5(9)13-14-6(10)4(8)2-12;;/h2*2-3,5H,1,7H2,(H,8,9)(H,10,11);3-4,11-12H,1-2,7-8H2;;/t2*5-;3-,4-;;/m000../s1.

What are the key properties of bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron?

bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron has a molecular weight of 694.45 g/mol, XLogP of -1.34, 10 rotatable bonds, 10 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for bis((2S)-2-amino-3-(1H-imidazol-5-yl)propanoic acid);S-[(2S)-2-amino-3-sulfanylpropanoyl]sulfanyl (2S)-2-amino-3-sulfanylpropanethioate;iron is sourced from PubChem (CID 173006268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).