(4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one

C35H45NO4Si — CID 102046795

IUPAC(4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1cc([C@@H](O)[C@H](C[Si](C)(C)c2ccccc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C35H45NO4Si/c1-34(2,3)26-19-25(20-27(21-26)35(4,5)6)31(37)29(23-41(7,8)28-17-13-10-14-18-28)32(38)36-30(22-40-33(36)39)24-15-11-9-12-16-24/h9-21,29-31,37H,22-23H2,1-8H3/t29-,30+,31+/m0/s1
InChIKeyHKEIKXFPGPPONO-OJDZSJEKSA-N
MW571.83 g/mol
LogP7.27
Rot. Bonds7

About (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 102046795) has the molecular formula C35H45NO4Si and a molecular weight of 571.83 g/mol. Its IUPAC name is (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID102046795
Molecular FormulaC35H45NO4Si
Molecular Weight571.83 g/mol
Exact Mass571.31
IUPAC Name(4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESCC(C)(C)c1cc([C@@H](O)[C@H](C[Si](C)(C)c2ccccc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc(C(C)(C)C)c1
InChIInChI=1S/C35H45NO4Si/c1-34(2,3)26-19-25(20-27(21-26)35(4,5)6)31(37)29(23-41(7,8)28-17-13-10-14-18-28)32(38)36-30(22-40-33(36)39)24-15-11-9-12-16-24/h9-21,29-31,37H,22-23H2,1-8H3/t29-,30+,31+/m0/s1
InChIKeyHKEIKXFPGPPONO-OJDZSJEKSA-N
XLogP7.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.83
LogP ≤ 57.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4S)-3-[(2S,3S)-2-[[dimethyl(phenyl)silyl]methyl]-3-(4-fluorophenyl)-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 102046797
(5R,6R)-5-[[dimethyl(phenyl)silyl]methyl]-6-(4-fluorophenyl)-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
CID 102046801
(5R,6R)-6-[3,5-bis(trifluoromethyl)phenyl]-5-[[dimethyl(phenyl)silyl]methyl]-3-[(1S)-2-hydroxy-1-phenylethyl]-5-methyl-1,3-oxazinane-2,4-dione
CID 135063018
benzene;(4S)-4-benzyl-3-[(2R)-3,3,3-trifluoro-2-[(R)-hydroxy(phenyl)methyl]propanoyl]-1,3-oxazolidin-2-one
CID 139039336
(4R)-4-benzyl-3-[(2R,3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 11050056
(4R)-4-benzyl-3-[(2R,3R)-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)-3-hydroxypropanoyl]-1,3-oxazolidin-2-one
CID 58697526
(4R)-4-benzyl-3-[(2R,3S)-3-[tert-butyl(dimethyl)silyl]oxy-3-(3,4-difluorophenyl)-2-(4-fluorophenyl)propanoyl]-1,3-oxazolidin-2-one
CID 58697527
(4S)-3-{(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl](hydroxy)methyl]but-3-enoyl}-4-phenyl-1,3-oxazolidin-2-one
CID 86682258
(4S)-3-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 89522212
3-[(2S)-2-[(S)-[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 89525895
3-[(2S)-2-[[3,5-bis(trifluoromethyl)phenyl]-hydroxymethyl]but-3-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 89525897
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10497286

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 102046795) is (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one is CC(C)(C)c1cc([C@@H](O)[C@H](C[Si](C)(C)c2ccccc2)C(=O)N2C(=O)OC[C@@H]2c2ccccc2)cc(C(C)(C)C)c1.
What is the InChIKey of (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is HKEIKXFPGPPONO-OJDZSJEKSA-N. The full InChI is InChI=1S/C35H45NO4Si/c1-34(2,3)26-19-25(20-27(21-26)35(4,5)6)31(37)29(23-41(7,8)28-17-13-10-14-18-28)32(38)36-30(22-40-33(36)39)24-15-11-9-12-16-24/h9-21,29-31,37H,22-23H2,1-8H3/t29-,30+,31+/m0/s1.
What are the key properties of (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 571.83 g/mol, XLogP of 7.27, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,3S)-3-(3,5-ditert-butylphenyl)-2-[[dimethyl(phenyl)silyl]methyl]-3-hydroxypropanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 102046795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).