2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid

C16H27N3O4S — CID 119954880

About 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid

2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid (PubChem CID 119954880) has the molecular formula C16H27N3O4S and a molecular weight of 357.48 g/mol. Its IUPAC name is 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid
• PubChem CID: 119954880
• Molecular Formula: C16H27N3O4S
• Molecular Weight: 357.48 g/mol
• Exact Mass: 357.17
• IUPAC Name: 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid
• SMILES: CCC(C)N(CC(=O)O)C(=O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
• InChI: InChI=1S/C16H27N3O4S/c1-3-10(2)19(8-14(21)22)13(20)7-5-4-6-12-15-11(9-24-12)17-16(23)18-15/h10-12,15H,3-9H2,1-2H3,(H,21,22)(H2,17,18,23)/t10?,11-,12-,15-/m0/s1
• InChIKey: SXSSJKKFPXIJEF-IMBDAFASSA-N
• XLogP: 1.42
• TPSA: 98.74 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	357.48
LogP ≤ 5	1.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid?

The IUPAC name of 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid (CID 119954880) is 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid.

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

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

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

The InChIKey is SXSSJKKFPXIJEF-IMBDAFASSA-N. The full InChI is InChI=1S/C16H27N3O4S/c1-3-10(2)19(8-14(21)22)13(20)7-5-4-6-12-15-11(9-24-12)17-16(23)18-15/h10-12,15H,3-9H2,1-2H3,(H,21,22)(H2,17,18,23)/t10?,11-,12-,15-/m0/s1.

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

2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid has a molecular weight of 357.48 g/mol, XLogP of 1.42, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3aS,4S,6aR)-2-oxo-1,3,3a,4,6,6a-hexahydrothieno[3,4-d]imidazol-4-yl]pentanoyl-butan-2-ylamino]acetic acid is sourced from PubChem (CID 119954880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).