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

C14H23N3O4S2 — CID 87391042

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

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid (PubChem CID 87391042) has the molecular formula C14H23N3O4S2 and a molecular weight of 361.49 g/mol. Its IUPAC name is (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid
• PubChem CID: 87391042
• Molecular Formula: C14H23N3O4S2
• Molecular Weight: 361.49 g/mol
• Exact Mass: 361.11
• IUPAC Name: (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid
• SMILES: O=C(CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21)N[C@@H](CCS)C(=O)O
• InChI: InChI=1S/C14H23N3O4S2/c18-11(15-8(5-6-22)13(19)20)4-2-1-3-10-12-9(7-23-10)16-14(21)17-12/h8-10,12,22H,1-7H2,(H,15,18)(H,19,20)(H2,16,17,21)/t8-,9-,10-,12-/m0/s1
• InChIKey: FNHYOEAGMRTGML-GMOBBJLQSA-N
• XLogP: 0.60
• TPSA: 107.53 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	361.49
LogP ≤ 5	0.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

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

The IUPAC name of (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid (CID 87391042) is (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid.

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

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

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

The InChIKey is FNHYOEAGMRTGML-GMOBBJLQSA-N. The full InChI is InChI=1S/C14H23N3O4S2/c18-11(15-8(5-6-22)13(19)20)4-2-1-3-10-12-9(7-23-10)16-14(21)17-12/h8-10,12,22H,1-7H2,(H,15,18)(H,19,20)(H2,16,17,21)/t8-,9-,10-,12-/m0/s1.

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

(2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid has a molecular weight of 361.49 g/mol, XLogP of 0.60, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoylamino]-4-sulfanylbutanoic acid is sourced from PubChem (CID 87391042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).