tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate

C34H32FNO3 — CID 87428034

IUPACtert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](CC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C34H32FNO3/c1-34(2,3)39-33(38)32(36-31(26-15-9-5-10-16-26)27-17-11-6-12-18-27)29(24-19-21-28(35)22-20-24)23-30(37)25-13-7-4-8-14-25/h4-22,29,32H,23H2,1-3H3/t29-,32+/m0/s1
InChIKeyGMQWJDBUJCEWLH-BHDXBOSCSA-N
MW521.63 g/mol
LogP7.43
Rot. Bonds9

About tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate

tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate (PubChem CID 87428034) has the molecular formula C34H32FNO3 and a molecular weight of 521.63 g/mol. Its IUPAC name is tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate
PubChem CID87428034
Molecular FormulaC34H32FNO3
Molecular Weight521.63 g/mol
Exact Mass521.24
IUPAC Nametert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](CC(=O)c1ccccc1)c1ccc(F)cc1
InChIInChI=1S/C34H32FNO3/c1-34(2,3)39-33(38)32(36-31(26-15-9-5-10-16-26)27-17-11-6-12-18-27)29(24-19-21-28(35)22-20-24)23-30(37)25-13-7-4-8-14-25/h4-22,29,32H,23H2,1-3H3/t29-,32+/m0/s1
InChIKeyGMQWJDBUJCEWLH-BHDXBOSCSA-N
XLogP7.43
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500521.63
LogP ≤ 57.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate?
The IUPAC name of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate (CID 87428034) is tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate.
What is the SMILES notation for tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate?
The canonical SMILES for tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate is CC(C)(C)OC(=O)[C@H](N=C(c1ccccc1)c1ccccc1)[C@@H](CC(=O)c1ccccc1)c1ccc(F)cc1.
What is the InChIKey of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate?
The InChIKey is GMQWJDBUJCEWLH-BHDXBOSCSA-N. The full InChI is InChI=1S/C34H32FNO3/c1-34(2,3)39-33(38)32(36-31(26-15-9-5-10-16-26)27-17-11-6-12-18-27)29(24-19-21-28(35)22-20-24)23-30(37)25-13-7-4-8-14-25/h4-22,29,32H,23H2,1-3H3/t29-,32+/m0/s1.
What are the key properties of tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate?
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate has a molecular weight of 521.63 g/mol, XLogP of 7.43, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 87428034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).