(4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one

C31H36N4O4Si — CID 11215060

IUPAC(4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C31H36N4O4Si/c1-23(20-27(33-34-32)29(36)35-28(22-38-30(35)37)24-14-8-5-9-15-24)21-39-40(31(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27-28H,20-22H2,1-4H3/t23-,27+,28-/m1/s1
InChIKeySYFMYMQJFLLCKN-KEKPKEOLSA-N
MW556.74 g/mol
LogP5.99
Rot. Bonds10

About (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 11215060) has the molecular formula C31H36N4O4Si and a molecular weight of 556.74 g/mol. Its IUPAC name is (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
PubChem CID11215060
Molecular FormulaC31H36N4O4Si
Molecular Weight556.74 g/mol
Exact Mass556.25
IUPAC Name(4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C31H36N4O4Si/c1-23(20-27(33-34-32)29(36)35-28(22-38-30(35)37)24-14-8-5-9-15-24)21-39-40(31(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27-28H,20-22H2,1-4H3/t23-,27+,28-/m1/s1
InChIKeySYFMYMQJFLLCKN-KEKPKEOLSA-N
XLogP5.99
TPSA104.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.74
LogP ≤ 55.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one (CID 11215060) is (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one is C[C@@H](CO[Si](c1ccccc1)(c1ccccc1)C(C)(C)C)C[C@H](N=[N+]=[N-])C(=O)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is SYFMYMQJFLLCKN-KEKPKEOLSA-N. The full InChI is InChI=1S/C31H36N4O4Si/c1-23(20-27(33-34-32)29(36)35-28(22-38-30(35)37)24-14-8-5-9-15-24)21-39-40(31(2,3)4,25-16-10-6-11-17-25)26-18-12-7-13-19-26/h5-19,23,27-28H,20-22H2,1-4H3/t23-,27+,28-/m1/s1.
What are the key properties of (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 556.74 g/mol, XLogP of 5.99, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S,4R)-2-azido-5-[tert-butyl(diphenyl)silyl]oxy-4-methylpentanoyl]-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11215060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).