5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid

C14H25N3O5S2 — CID 157320363

About 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid (PubChem CID 157320363) has the molecular formula C14H25N3O5S2 and a molecular weight of 379.50 g/mol. Its IUPAC name is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
• PubChem CID: 157320363
• Molecular Formula: C14H25N3O5S2
• Molecular Weight: 379.50 g/mol
• Exact Mass: 379.12
• IUPAC Name: 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid
• SMILES: N[C@@H](CCS)C(=O)O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C10H16N2O3S.C4H9NO2S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;5-3(1-2-8)4(6)7/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);3,8H,1-2,5H2,(H,6,7)/t6-,7-,9-;3-/m00/s1
• InChIKey: BEBZJMKNKLFZFY-KYLREGBFSA-N
• XLogP: 0.51
• TPSA: 141.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	379.50
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid?

The IUPAC name of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid (CID 157320363) is 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid.

What is the SMILES notation for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid?

The canonical SMILES for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid is N[C@@H](CCS)C(=O)O.O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21.

What is the InChIKey of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid?

The InChIKey is BEBZJMKNKLFZFY-KYLREGBFSA-N. The full InChI is InChI=1S/C10H16N2O3S.C4H9NO2S/c13-8(14)4-2-1-3-7-9-6(5-16-7)11-10(15)12-9;5-3(1-2-8)4(6)7/h6-7,9H,1-5H2,(H,13,14)(H2,11,12,15);3,8H,1-2,5H2,(H,6,7)/t6-,7-,9-;3-/m00/s1.

What are the key properties of 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid?

5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid has a molecular weight of 379.50 g/mol, XLogP of 0.51, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoic acid;(2S)-2-amino-4-sulfanylbutanoic acid is sourced from PubChem (CID 157320363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).