(4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one

C28H28ClNO6S — CID 11017005

About (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one (PubChem CID 11017005) has the molecular formula C28H28ClNO6S and a molecular weight of 542.05 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one
• PubChem CID: 11017005
• Molecular Formula: C28H28ClNO6S
• Molecular Weight: 542.05 g/mol
• Exact Mass: 541.13
• IUPAC Name: (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one
• SMILES: COc1ccc([C@@H](O)[C@H](SC)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c(Cl)c1OCc1ccccc1
• InChI: InChI=1S/C28H28ClNO6S/c1-34-22-14-13-21(23(29)25(22)35-16-19-11-7-4-8-12-19)24(31)26(37-2)27(32)30-20(17-36-28(30)33)15-18-9-5-3-6-10-18/h3-14,20,24,26,31H,15-17H2,1-2H3/t20-,24+,26-/m0/s1
• InChIKey: NXNPPHYAPJKLLT-KHMOSXFSSA-N
• XLogP: 5.28
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.05
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one (CID 11017005) is (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one is COc1ccc([C@@H](O)[C@H](SC)C(=O)N2C(=O)OC[C@@H]2Cc2ccccc2)c(Cl)c1OCc1ccccc1.

What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one?

The InChIKey is NXNPPHYAPJKLLT-KHMOSXFSSA-N. The full InChI is InChI=1S/C28H28ClNO6S/c1-34-22-14-13-21(23(29)25(22)35-16-19-11-7-4-8-12-19)24(31)26(37-2)27(32)30-20(17-36-28(30)33)15-18-9-5-3-6-10-18/h3-14,20,24,26,31H,15-17H2,1-2H3/t20-,24+,26-/m0/s1.

What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one?

(4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one has a molecular weight of 542.05 g/mol, XLogP of 5.28, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-benzyl-3-[(2S,3R)-3-(2-chloro-4-methoxy-3-phenylmethoxyphenyl)-3-hydroxy-2-methylsulfanylpropanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11017005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).