S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate

C25H53NO4SSi2 — CID 11005830

About S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate

S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate (PubChem CID 11005830) has the molecular formula C25H53NO4SSi2 and a molecular weight of 519.94 g/mol. Its IUPAC name is S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate.

Molecular Properties

• Compound Name: S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate
• PubChem CID: 11005830
• Molecular Formula: C25H53NO4SSi2
• Molecular Weight: 519.94 g/mol
• Exact Mass: 519.32
• IUPAC Name: S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate
• SMILES: CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)SCCNC(C)=O
• InChI: InChI=1S/C25H53NO4SSi2/c1-15-21(29-32(11,12)24(5,6)7)18(2)22(30-33(13,14)25(8,9)10)19(3)23(28)31-17-16-26-20(4)27/h18-19,21-22H,15-17H2,1-14H3,(H,26,27)/t18-,19+,21+,22-/m0/s1
• InChIKey: DRNGEBLKJNVZSZ-PSBKLILYSA-N
• XLogP: 6.85
• TPSA: 64.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.94
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate?

The IUPAC name of S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate (CID 11005830) is S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate.

What is the SMILES notation for S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate?

The canonical SMILES for S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate is CC[C@@H](O[Si](C)(C)C(C)(C)C)[C@H](C)[C@H](O[Si](C)(C)C(C)(C)C)[C@@H](C)C(=O)SCCNC(C)=O.

What is the InChIKey of S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate?

The InChIKey is DRNGEBLKJNVZSZ-PSBKLILYSA-N. The full InChI is InChI=1S/C25H53NO4SSi2/c1-15-21(29-32(11,12)24(5,6)7)18(2)22(30-33(13,14)25(8,9)10)19(3)23(28)31-17-16-26-20(4)27/h18-19,21-22H,15-17H2,1-14H3,(H,26,27)/t18-,19+,21+,22-/m0/s1.

What are the key properties of S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate?

S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate has a molecular weight of 519.94 g/mol, XLogP of 6.85, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for S-(2-acetamidoethyl) (2R,3S,4S,5R)-3,5-bis[[tert-butyl(dimethyl)silyl]oxy]-2,4-dimethylheptanethioate is sourced from PubChem (CID 11005830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).