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

C24H31NO3S — CID 11418525

IUPAC(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCS[C@@H]([C@@H](O)C(C)C)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C24H31NO3S/c1-16(2)20(26)22(29-5)25-21(17(3)4)24(28-23(25)27,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-17,20-22,26H,1-5H3/t20-,21-,22-/m0/s1
InChIKeyPOYFSJVBPFYCNY-FKBYEOEOSA-N
MW413.58 g/mol
LogP5.11
Rot. Bonds7

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

(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11418525) has the molecular formula C24H31NO3S and a molecular weight of 413.58 g/mol. Its IUPAC name is (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11418525
Molecular FormulaC24H31NO3S
Molecular Weight413.58 g/mol
Exact Mass413.20
IUPAC Name(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCS[C@@H]([C@@H](O)C(C)C)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C24H31NO3S/c1-16(2)20(26)22(29-5)25-21(17(3)4)24(28-23(25)27,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-17,20-22,26H,1-5H3/t20-,21-,22-/m0/s1
InChIKeyPOYFSJVBPFYCNY-FKBYEOEOSA-N
XLogP5.11
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.58
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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
(4S)-3-[(1S,2S)-2-hydroxy-2-phenyl-1-phenylsulfanylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10744274
(4S)-3-(methylsulfanylmethyl)-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11152022
(4S)-3-[(1S,2S)-2-(methoxymethoxy)-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11202681
(4S)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylpropyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11431138
(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)-3-[(1S,2S)-2-hydroxy-1-methylsulfanyl-2-phenylethyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893984
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15893985
(4S,5S)-3-benzyl-4-(hydroxymethyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 21608987
(4R,5S)-3-benzyl-4-(hydroxymethyl)-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 21608988
ethyl (S)-2-(hydroxydiphenylmethyl)pyrrolidine-1-carboxylate
CID 11324825
benzyl (2S)-2-[(R)-hydroxy(phenyl)methyl]pyrrolidine-1-carboxylate
CID 15021041

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11418525) is (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is CS[C@@H]([C@@H](O)C(C)C)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is POYFSJVBPFYCNY-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H31NO3S/c1-16(2)20(26)22(29-5)25-21(17(3)4)24(28-23(25)27,18-12-8-6-9-13-18)19-14-10-7-11-15-19/h6-17,20-22,26H,1-5H3/t20-,21-,22-/m0/s1.
What are the key properties of (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 413.58 g/mol, XLogP of 5.11, 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-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11418525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).