3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium

C20H31N4O3S3+ — CID 159551092

About 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium

3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium (PubChem CID 159551092) has the molecular formula C20H31N4O3S3+ and a molecular weight of 471.69 g/mol. Its IUPAC name is 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium.

Molecular Properties

• Compound Name: 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
• PubChem CID: 159551092
• Molecular Formula: C20H31N4O3S3+
• Molecular Weight: 471.69 g/mol
• Exact Mass: 471.16
• IUPAC Name: 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium
• SMILES: CCC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O
• InChI: InChI=1S/C20H30N4O3S3/c1-5-14(13(2)25)18(26)22-9-7-17-23-16(12-28-17)20-24-15(11-29-20)19(27)21-8-6-10-30(3)4/h11-14,25H,5-10H2,1-4H3,(H-,21,22,26,27)/p+1/t13-,14?/m1/s1
• InChIKey: LZCUNUBDZLCYGJ-KWCCSABGSA-O
• XLogP: 2.33
• TPSA: 104.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.69
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium?

The IUPAC name of 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium (CID 159551092) is 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium.

What is the SMILES notation for 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium?

The canonical SMILES for 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium is CCC(C(=O)NCCc1nc(-c2nc(C(=O)NCCC[S+](C)C)cs2)cs1)[C@@H](C)O.

What is the InChIKey of 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium?

The InChIKey is LZCUNUBDZLCYGJ-KWCCSABGSA-O. The full InChI is InChI=1S/C20H30N4O3S3/c1-5-14(13(2)25)18(26)22-9-7-17-23-16(12-28-17)20-24-15(11-29-20)19(27)21-8-6-10-30(3)4/h11-14,25H,5-10H2,1-4H3,(H-,21,22,26,27)/p+1/t13-,14?/m1/s1.

What are the key properties of 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium?

3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium has a molecular weight of 471.69 g/mol, XLogP of 2.33, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[2-[2-[2-[[(3R)-2-ethyl-3-hydroxybutanoyl]amino]ethyl]-1,3-thiazol-4-yl]-1,3-thiazole-4-carbonyl]amino]propyl-dimethylsulfanium is sourced from PubChem (CID 159551092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).