tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate

C30H29NO2 — CID 11154798

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO2/c1-30(2,3)33-29(32)27(21-22-18-19-23-12-10-11-17-26(23)20-22)31-28(24-13-6-4-7-14-24)25-15-8-5-9-16-25/h4-20,27H,21H2,1-3H3/t27-/m0/s1
InChIKeyKBVQZMUOYBFKOO-MHZLTWQESA-N
MW435.57 g/mol
LogP6.63
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate (PubChem CID 11154798) has the molecular formula C30H29NO2 and a molecular weight of 435.57 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
PubChem CID11154798
Molecular FormulaC30H29NO2
Molecular Weight435.57 g/mol
Exact Mass435.22
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H29NO2/c1-30(2,3)33-29(32)27(21-22-18-19-23-12-10-11-17-26(23)20-22)31-28(24-13-6-4-7-14-24)25-15-8-5-9-16-25/h4-20,27H,21H2,1-3H3/t27-/m0/s1
InChIKeyKBVQZMUOYBFKOO-MHZLTWQESA-N
XLogP6.63
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.57
LogP ≤ 56.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Benzhydrylidene-4-(trifluoromethyl)-L-phenylalanine tert-butyl ester
CID 10950488
Tert-butyl 2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 72791760
Rac-methyl-n-(diphenylmethylene)phenylalaninate
CID 11142452
tert-butyl (2S)-3-(2,6-difluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11112341
tert-butyl (2S)-3-(2-fluorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11143656
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
CID 134833439
tert-butyl (2R)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 164677790
tert-butyl (2R)-2-(benzhydrylideneamino)-3-phenylpropanoate
CID 10178160
tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate
CID 11326620
Tert-butyl 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
CID 11476053
Tert-butyl-2-(benzhydrylideneamino)-3-phenylpropionate
CID 11825189

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate (CID 11154798) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc2ccccc2c1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
The InChIKey is KBVQZMUOYBFKOO-MHZLTWQESA-N. The full InChI is InChI=1S/C30H29NO2/c1-30(2,3)33-29(32)27(21-22-18-19-23-12-10-11-17-26(23)20-22)31-28(24-13-6-4-7-14-24)25-15-8-5-9-16-25/h4-20,27H,21H2,1-3H3/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate has a molecular weight of 435.57 g/mol, XLogP of 6.63, 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-naphthalen-2-ylpropanoate is sourced from PubChem (CID 11154798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).