tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate

C33H39NO3 — CID 164670722

IUPACtert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate
SMILESC=C[C@H](CCCCOCc1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H39NO3/c1-5-27(19-15-16-24-36-25-26-17-9-6-10-18-26)31(32(35)37-33(2,3)4)34-30(28-20-11-7-12-21-28)29-22-13-8-14-23-29/h5-14,17-18,20-23,27,31H,1,15-16,19,24-25H2,2-4H3/t27-,31+/m1/s1
InChIKeyBLIYRUSGEDGFQH-JOMNFKBKSA-N
MW497.68 g/mol
LogP7.42
Rot. Bonds13

About tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate

tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate (PubChem CID 164670722) has the molecular formula C33H39NO3 and a molecular weight of 497.68 g/mol. Its IUPAC name is tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate.

Molecular Properties

Compound Nametert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate
PubChem CID164670722
Molecular FormulaC33H39NO3
Molecular Weight497.68 g/mol
Exact Mass497.29
IUPAC Nametert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate
SMILESC=C[C@H](CCCCOCc1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C33H39NO3/c1-5-27(19-15-16-24-36-25-26-17-9-6-10-18-26)31(32(35)37-33(2,3)4)34-30(28-20-11-7-12-21-28)29-22-13-8-14-23-29/h5-14,17-18,20-23,27,31H,1,15-16,19,24-25H2,2-4H3/t27-,31+/m1/s1
InChIKeyBLIYRUSGEDGFQH-JOMNFKBKSA-N
XLogP7.42
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.68
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2-acetamido-7-phenylmethoxyheptanoate
CID 131871303
tert-butyl (2S)-2-(benzhydrylideneamino)hex-5-enoate
CID 58911908
ethyl 2-(benzhydrylideneamino)-3-(hydroxymethyl)pent-4-enoate
CID 73226409
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
CID 164671324
tert-butyl 2-(4-phenylmethoxybutoxy)acetate
CID 176906340
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate
CID 101259391
ditert-butyl 2-[(2R)-2-(hydroxymethyl)-5-phenylmethoxypentyl]propanedioate
CID 102457430
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
CID 101192341
tert-butyl 10-phenylmethoxy-3-(7-phenylmethoxyheptyl)dec-2-enoate
CID 177188889
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
(2S)-3,3-dimethyl-2-(3-phenylmethoxypropyl)pent-4-enoic acid
CID 101237570

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate?
The IUPAC name of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate (CID 164670722) is tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate.
What is the SMILES notation for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate?
The canonical SMILES for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate is C=C[C@H](CCCCOCc1ccccc1)[C@H](N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate?
The InChIKey is BLIYRUSGEDGFQH-JOMNFKBKSA-N. The full InChI is InChI=1S/C33H39NO3/c1-5-27(19-15-16-24-36-25-26-17-9-6-10-18-26)31(32(35)37-33(2,3)4)34-30(28-20-11-7-12-21-28)29-22-13-8-14-23-29/h5-14,17-18,20-23,27,31H,1,15-16,19,24-25H2,2-4H3/t27-,31+/m1/s1.
What are the key properties of tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate?
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate has a molecular weight of 497.68 g/mol, XLogP of 7.42, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-ethenyl-7-phenylmethoxyheptanoate is sourced from PubChem (CID 164670722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).