(4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

C22H25NO4S — CID 11133113

IUPAC(4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@H](O)[C@@H](Sc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C22H25NO4S/c1-3-10-18(24)20(28-17-13-8-5-9-14-17)21(25)23-15(2)19(27-22(23)26)16-11-6-4-7-12-16/h4-9,11-15,18-20,24H,3,10H2,1-2H3/t15-,18+,19-,20-/m1/s1
InChIKeyZGGFLPVWVHWFDZ-XWPNQZOQSA-N
MW399.51 g/mol
LogP4.42
Rot. Bonds7

About (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one

(4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (PubChem CID 11133113) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
PubChem CID11133113
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name(4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
SMILESCCC[C@H](O)[C@@H](Sc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C
InChIInChI=1S/C22H25NO4S/c1-3-10-18(24)20(28-17-13-8-5-9-14-17)21(25)23-15(2)19(27-22(23)26)16-11-6-4-7-12-16/h4-9,11-15,18-20,24H,3,10H2,1-2H3/t15-,18+,19-,20-/m1/s1
InChIKeyZGGFLPVWVHWFDZ-XWPNQZOQSA-N
XLogP4.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(4R,5S)-3-[3-(1,3-dithian-2-ylidene)propanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10089183
tert-butyl (4R)-4-[(1R,2S)-2-fluoro-1-hydroxy-3-[(4S,5R)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]-3-oxopropyl]-2,2-dimethyl-1,3-thiazolidine-3-carboxylate
CID 122207297
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11418525
(4S)-3-[(1S,2R)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11452694
(4S)-4-benzyl-3-[(3S)-3-hydroxy-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 15349603
(4R,5S)-3-[(E,2R,3R)-3-hydroxy-2,4-dimethylhex-4-enoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11359016
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanylpentyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10573791
(4R,5S)-3-[(2S,3S)-3-hydroxy-2-methylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11011287
4-Benzyl-3-(3-hydroxy-2-methyl-3-phenylpropanoyl)-1,3-oxazolidin-2-one
CID 11142351
(4R,5S)-3-((2R,3S,4S)-3-Hydroxy-2,4-dimethylhept-6-enoyl)-4-methyl-5-phenyloxazolidin-2-one
CID 11438952
(4R)-3-[(E,3S)-3-hydroxy-7-tritylsulfanylhept-4-enoyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11563802

Frequently Asked Questions

What is the IUPAC name of (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one (CID 11133113) is (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is CCC[C@H](O)[C@@H](Sc1ccccc1)C(=O)N1C(=O)O[C@@H](c2ccccc2)[C@H]1C.
What is the InChIKey of (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
The InChIKey is ZGGFLPVWVHWFDZ-XWPNQZOQSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-3-10-18(24)20(28-17-13-8-5-9-14-17)21(25)23-15(2)19(27-22(23)26)16-11-6-4-7-12-16/h4-9,11-15,18-20,24H,3,10H2,1-2H3/t15-,18+,19-,20-/m1/s1.
What are the key properties of (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one?
(4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one has a molecular weight of 399.51 g/mol, XLogP of 4.42, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S)-3-[(2R,3S)-3-hydroxy-2-phenylsulfanylhexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11133113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).