(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

C28H31NO3S — CID 11431138

About (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11431138) has the molecular formula C28H31NO3S and a molecular weight of 461.63 g/mol. Its IUPAC name is (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• PubChem CID: 11431138
• Molecular Formula: C28H31NO3S
• Molecular Weight: 461.63 g/mol
• Exact Mass: 461.20
• IUPAC Name: (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
• SMILES: CS[C@H](N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](C)(O)c1ccccc1
• InChI: InChI=1S/C28H31NO3S/c1-20(2)24-28(22-16-10-6-11-17-22,23-18-12-7-13-19-23)32-26(30)29(24)25(33-4)27(3,31)21-14-8-5-9-15-21/h5-20,24-25,31H,1-4H3/t24-,25-,27-/m0/s1
• InChIKey: OBIPGKVRSVDGQP-KLJDGLGGSA-N
• XLogP: 6.00
• TPSA: 49.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.63
LogP ≤ 5	6.00
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11431138) is (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CS[C@H](N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C)[C@@](C)(O)c1ccccc1.

What is the InChIKey of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

The InChIKey is OBIPGKVRSVDGQP-KLJDGLGGSA-N. The full InChI is InChI=1S/C28H31NO3S/c1-20(2)24-28(22-16-10-6-11-17-22,23-18-12-7-13-19-23)32-26(30)29(24)25(33-4)27(3,31)21-14-8-5-9-15-21/h5-20,24-25,31H,1-4H3/t24-,25-,27-/m0/s1.

What are the key properties of (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?

(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 461.63 g/mol, XLogP of 6.00, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11431138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).