2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate

C30H58N2O6S2 — CID 178064313

About 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate

2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate (PubChem CID 178064313) has the molecular formula C30H58N2O6S2 and a molecular weight of 606.94 g/mol. Its IUPAC name is 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate.

Molecular Properties

• Compound Name: 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate
• PubChem CID: 178064313
• Molecular Formula: C30H58N2O6S2
• Molecular Weight: 606.94 g/mol
• Exact Mass: 606.37
• IUPAC Name: 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate
• SMILES: CCCCCCCCCCCCCCSSCCOC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)CCN(C)C
• InChI: InChI=1S/C30H58N2O6S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-39-40-24-22-37-26(33)18-20-31-29(36)28(35)30(2,3)25-38-27(34)19-21-32(4)5/h28,35H,6-25H2,1-5H3,(H,31,36)/t28-/m0/s1
• InChIKey: ZMAFYSYHNGAVKB-NDEPHWFRSA-N
• XLogP: 6.00
• TPSA: 105.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 27
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.94
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate?

The IUPAC name of 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate (CID 178064313) is 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate.

What is the SMILES notation for 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate?

The canonical SMILES for 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate is CCCCCCCCCCCCCCSSCCOC(=O)CCNC(=O)[C@H](O)C(C)(C)COC(=O)CCN(C)C.

What is the InChIKey of 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate?

The InChIKey is ZMAFYSYHNGAVKB-NDEPHWFRSA-N. The full InChI is InChI=1S/C30H58N2O6S2/c1-6-7-8-9-10-11-12-13-14-15-16-17-23-39-40-24-22-37-26(33)18-20-31-29(36)28(35)30(2,3)25-38-27(34)19-21-32(4)5/h28,35H,6-25H2,1-5H3,(H,31,36)/t28-/m0/s1.

What are the key properties of 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate?

2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate has a molecular weight of 606.94 g/mol, XLogP of 6.00, 27 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(tetradecyldisulfanyl)ethyl 3-[[(2R)-4-[3-(dimethylamino)propanoyloxy]-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoate is sourced from PubChem (CID 178064313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).