tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate

C30H35NO2 — CID 15551764

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO2/c1-29(2,3)25-19-17-22(18-20-25)21-26(28(32)33-30(4,5)6)31-27(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,26H,21H2,1-6H3/t26-/m0/s1
InChIKeyGVEMPBVAYSQIHY-SANMLTNESA-N
MW441.62 g/mol
LogP6.77
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate (PubChem CID 15551764) has the molecular formula C30H35NO2 and a molecular weight of 441.62 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
PubChem CID15551764
Molecular FormulaC30H35NO2
Molecular Weight441.62 g/mol
Exact Mass441.27
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H35NO2/c1-29(2,3)25-19-17-22(18-20-25)21-26(28(32)33-30(4,5)6)31-27(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,26H,21H2,1-6H3/t26-/m0/s1
InChIKeyGVEMPBVAYSQIHY-SANMLTNESA-N
XLogP6.77
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.62
LogP ≤ 56.77
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
methyl N-benzhydrylidenephenylglycinate
CID 11151629
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
Ethyl 2-(benzhydrylideneamino)-2-[4-(trifluoromethyl)phenyl]acetate
CID 101131683
Methyl (s)-2-[(2-fluoro-2,2-diphenylethylidene)-amino]-3-phenylpropanoate
CID 129750126
tert-butyl (2S)-2-(benzhydrylideneamino)-3,3-bis(4-fluorophenyl)propanoate
CID 134833439
tert-butyl (2R)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate
CID 134872816
tert-butyl (2S)-3-[4-(trifluoromethyl)phenyl]-2-[[(1R,4R)-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanylidene]amino]propanoate
CID 134918448
tert-butyl (2S)-2-[(E,1R)-1,3-diphenylprop-2-enyl]-5-[4-(trifluoromethyl)phenyl]-3,4-dihydropyrrole-2-carboxylate
CID 138984102
tert-butyl (2R)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 164677790

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate (CID 15551764) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc(C(C)(C)C)cc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate?
The InChIKey is GVEMPBVAYSQIHY-SANMLTNESA-N. The full InChI is InChI=1S/C30H35NO2/c1-29(2,3)25-19-17-22(18-20-25)21-26(28(32)33-30(4,5)6)31-27(23-13-9-7-10-14-23)24-15-11-8-12-16-24/h7-20,26H,21H2,1-6H3/t26-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(4-tert-butylphenyl)propanoate has a molecular weight of 441.62 g/mol, XLogP of 6.77, 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-(4-tert-butylphenyl)propanoate is sourced from PubChem (CID 15551764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).