tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C27H35NO4S2 — CID 102124080

About tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate

tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 102124080) has the molecular formula C27H35NO4S2 and a molecular weight of 501.71 g/mol. Its IUPAC name is tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• PubChem CID: 102124080
• Molecular Formula: C27H35NO4S2
• Molecular Weight: 501.71 g/mol
• Exact Mass: 501.20
• IUPAC Name: tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)N1[C@H](C(O)C=C(SCc2ccccc2)SCc2ccccc2)COC1(C)C
• InChI: InChI=1S/C27H35NO4S2/c1-26(2,3)32-25(30)28-22(17-31-27(28,4)5)23(29)16-24(33-18-20-12-8-6-9-13-20)34-19-21-14-10-7-11-15-21/h6-16,22-23,29H,17-19H2,1-5H3/t22-,23?/m0/s1
• InChIKey: BAXCKRNJFZJGNF-NQCNTLBGSA-N
• XLogP: 6.43
• TPSA: 59.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.71
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The IUPAC name of tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 102124080) is tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

What is the SMILES notation for tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The canonical SMILES for tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC(C)(C)OC(=O)N1[C@H](C(O)C=C(SCc2ccccc2)SCc2ccccc2)COC1(C)C.

What is the InChIKey of tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

The InChIKey is BAXCKRNJFZJGNF-NQCNTLBGSA-N. The full InChI is InChI=1S/C27H35NO4S2/c1-26(2,3)32-25(30)28-22(17-31-27(28,4)5)23(29)16-24(33-18-20-12-8-6-9-13-20)34-19-21-14-10-7-11-15-21/h6-16,22-23,29H,17-19H2,1-5H3/t22-,23?/m0/s1.

What are the key properties of tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate?

tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 501.71 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[3,3-bis(benzylsulfanyl)-1-hydroxyprop-2-enyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 102124080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).