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

C24H29NO3S — CID 15893985

IUPAC(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(C)[C@H](O)[C@H](SC)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C24H29NO3S/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/h6-15,17,20-22,26H,1H2,2-5H3/t20-,21-,22-/m0/s1
InChIKeyFVBPFOPAQPLJFU-FKBYEOEOSA-N
MW411.57 g/mol
LogP5.03
Rot. Bonds7

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

(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 15893985) has the molecular formula C24H29NO3S and a molecular weight of 411.57 g/mol. Its IUPAC name is (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-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-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID15893985
Molecular FormulaC24H29NO3S
Molecular Weight411.57 g/mol
Exact Mass411.19
IUPAC Name(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESC=C(C)[C@H](O)[C@H](SC)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C
InChIInChI=1S/C24H29NO3S/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/h6-15,17,20-22,26H,1H2,2-5H3/t20-,21-,22-/m0/s1
InChIKeyFVBPFOPAQPLJFU-FKBYEOEOSA-N
XLogP5.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.57
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

1-(2-Hydroxy-2-phenylethyl)-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 3055186
1-(3-Hydroxy-3-phenylpropyl)-2-methyl-3-phenylpyrrolidin-3-yl propanoate
CID 3055187
(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-3-methyl-1-methylsulfanylbutyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11418525
(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
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-methylsulfanylbut-3-enyl]-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-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one (CID 15893985) is (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-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-methylsulfanylbut-3-enyl]-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-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is C=C(C)[C@H](O)[C@H](SC)N1C(=O)OC(c2ccccc2)(c2ccccc2)[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is FVBPFOPAQPLJFU-FKBYEOEOSA-N. The full InChI is InChI=1S/C24H29NO3S/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/h6-15,17,20-22,26H,1H2,2-5H3/t20-,21-,22-/m0/s1.
What are the key properties of (4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(1S,2S)-2-hydroxy-3-methyl-1-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 411.57 g/mol, XLogP of 5.03, 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-methylsulfanylbut-3-enyl]-5,5-diphenyl-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 15893985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).