tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate

C26H27NO2 — CID 11326620

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-26(2,3)29-25(28)23(19-20-13-7-4-8-14-20)27-24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3/t23-/m0/s1
InChIKeyHDCBZHATHZHGAC-QHCPKHFHSA-N
MW385.51 g/mol
LogP5.48
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate (PubChem CID 11326620) has the molecular formula C26H27NO2 and a molecular weight of 385.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate
PubChem CID11326620
Molecular FormulaC26H27NO2
Molecular Weight385.51 g/mol
Exact Mass385.20
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C26H27NO2/c1-26(2,3)29-25(28)23(19-20-13-7-4-8-14-20)27-24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3/t23-/m0/s1
InChIKeyHDCBZHATHZHGAC-QHCPKHFHSA-N
XLogP5.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.51
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate (CID 11326620) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate?
The InChIKey is HDCBZHATHZHGAC-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H27NO2/c1-26(2,3)29-25(28)23(19-20-13-7-4-8-14-20)27-24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate has a molecular weight of 385.51 g/mol, XLogP of 5.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate is sourced from PubChem (CID 11326620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).