(4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one

C26H35NO4Si — CID 168979584

IUPAC(4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@](C)(CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NO4Si/c1-25(2,3)32(5,6)31-26(4,21-15-11-8-12-16-21)18-23(28)27-22(19-30-24(27)29)17-20-13-9-7-10-14-20/h7-16,22H,17-19H2,1-6H3/t22-,26+/m0/s1
InChIKeyDJRUCAKWEWUQAZ-BKMJKUGQSA-N
MW453.66 g/mol
LogP5.90
Rot. Bonds7

About (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one (PubChem CID 168979584) has the molecular formula C26H35NO4Si and a molecular weight of 453.66 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one
PubChem CID168979584
Molecular FormulaC26H35NO4Si
Molecular Weight453.66 g/mol
Exact Mass453.23
IUPAC Name(4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one
SMILESCC(C)(C)[Si](C)(C)O[C@](C)(CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccccc1
InChIInChI=1S/C26H35NO4Si/c1-25(2,3)32(5,6)31-26(4,21-15-11-8-12-16-21)18-23(28)27-22(19-30-24(27)29)17-20-13-9-7-10-14-20/h7-16,22H,17-19H2,1-6H3/t22-,26+/m0/s1
InChIKeyDJRUCAKWEWUQAZ-BKMJKUGQSA-N
XLogP5.90
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.66
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one (CID 168979584) is (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one is CC(C)(C)[Si](C)(C)O[C@](C)(CC(=O)N1C(=O)OC[C@@H]1Cc1ccccc1)c1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one?
The InChIKey is DJRUCAKWEWUQAZ-BKMJKUGQSA-N. The full InChI is InChI=1S/C26H35NO4Si/c1-25(2,3)32(5,6)31-26(4,21-15-11-8-12-16-21)18-23(28)27-22(19-30-24(27)29)17-20-13-9-7-10-14-20/h7-16,22H,17-19H2,1-6H3/t22-,26+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one has a molecular weight of 453.66 g/mol, XLogP of 5.90, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(3R)-3-[tert-butyl(dimethyl)silyl]oxy-3-phenylbutanoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 168979584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).