(5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

C21H23ClN2O4 — CID 11200484

IUPAC(5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-13(18(25)15-9-11-17(22)12-10-15)20(26)24-21(27)28-19(14(2)23(24)3)16-7-5-4-6-8-16/h4-14,18-19,25H,1-3H3/t13-,14-,18-,19-/m0/s1
InChIKeyYDDOKKCEQNEZLS-LSOMNZGLSA-N
MW402.88 g/mol
LogP3.96
Rot. Bonds4

About (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one

(5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (PubChem CID 11200484) has the molecular formula C21H23ClN2O4 and a molecular weight of 402.88 g/mol. Its IUPAC name is (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.

Molecular Properties

Compound Name(5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
PubChem CID11200484
Molecular FormulaC21H23ClN2O4
Molecular Weight402.88 g/mol
Exact Mass402.13
IUPAC Name(5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
SMILESC[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN2O4/c1-13(18(25)15-9-11-17(22)12-10-15)20(26)24-21(27)28-19(14(2)23(24)3)16-7-5-4-6-8-16/h4-14,18-19,25H,1-3H3/t13-,14-,18-,19-/m0/s1
InChIKeyYDDOKKCEQNEZLS-LSOMNZGLSA-N
XLogP3.96
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(5S,6R)-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 12013005
(4S)-4-benzyl-3-[(2R)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11683353
(5S,6R)-4-benzyl-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-5-methyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 102477288
(5S,6R)-3-[(2S,3S)-2-benzyl-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 139089604
(4S)-4-benzyl-3-[(2S)-2-[(R)-(4-chlorophenyl)-hydroxymethyl]-3,3,3-trifluoropropanoyl]-1,3-oxazolidin-2-one
CID 11654818
(5S,6R)-3-[(2S,3R)-3-hydroxy-2,4-dimethylpentanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11404861
(5S,6R)-3-[(E,2S,3R)-3-hydroxy-2-methyl-5-phenylpent-4-enoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11429331
(5S,6R)-3-[(2S,3R)-3-cyclohexyl-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 11749168
(5S,6R)-3-[(2S,3R)-3-hydroxy-2-methylpentanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one
CID 12149813
(4S,5R)-3-[(2S,3R)-2-bromo-3-(4-chlorophenyl)-3-hydroxypropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 54129710
(4R)-4-Benzyl-3-[(2R,3R)-3-(4-chloro-phenyl)-3-hydroxy-2-methyl-propionyl]-oxazolidin-2-one
CID 68770794
4-benzyl-3-[(2R,3R)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 68773814

Frequently Asked Questions

What is the IUPAC name of (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The IUPAC name of (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one (CID 11200484) is (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one.
What is the SMILES notation for (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The canonical SMILES for (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is C[C@H](C(=O)N1C(=O)O[C@H](c2ccccc2)[C@H](C)N1C)[C@H](O)c1ccc(Cl)cc1.
What is the InChIKey of (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
The InChIKey is YDDOKKCEQNEZLS-LSOMNZGLSA-N. The full InChI is InChI=1S/C21H23ClN2O4/c1-13(18(25)15-9-11-17(22)12-10-15)20(26)24-21(27)28-19(14(2)23(24)3)16-7-5-4-6-8-16/h4-14,18-19,25H,1-3H3/t13-,14-,18-,19-/m0/s1.
What are the key properties of (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one?
(5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one has a molecular weight of 402.88 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R)-3-[(2S,3S)-3-(4-chlorophenyl)-3-hydroxy-2-methylpropanoyl]-4,5-dimethyl-6-phenyl-1,3,4-oxadiazinan-2-one is sourced from PubChem (CID 11200484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).