tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate

C29H35NO2 — CID 11112798

IUPACtert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccc(C(C)(C)C)cc1)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C29H35NO2/c1-27(2,3)25-16-13-21(14-17-25)19-29(7,26(31)32-28(4,5)6)30-20-22-12-15-23-10-8-9-11-24(23)18-22/h8-18,20H,19H2,1-7H3/b30-20+/t29-/m0/s1
InChIKeyWXWWUYRSUYGHJF-INFHVPRLSA-N
MW429.60 g/mol
LogP6.90
Rot. Bonds5

About tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate

tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate (PubChem CID 11112798) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
PubChem CID11112798
Molecular FormulaC29H35NO2
Molecular Weight429.60 g/mol
Exact Mass429.27
IUPAC Nametert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1ccc(C(C)(C)C)cc1)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C29H35NO2/c1-27(2,3)25-16-13-21(14-17-25)19-29(7,26(31)32-28(4,5)6)30-20-22-12-15-23-10-8-9-11-24(23)18-22/h8-18,20H,19H2,1-7H3/b30-20+/t29-/m0/s1
InChIKeyWXWWUYRSUYGHJF-INFHVPRLSA-N
XLogP6.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.60
LogP ≤ 56.90
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)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The IUPAC name of tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate (CID 11112798) is tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The canonical SMILES for tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate is CC(C)(C)OC(=O)[C@](C)(Cc1ccc(C(C)(C)C)cc1)/N=C/c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The InChIKey is WXWWUYRSUYGHJF-INFHVPRLSA-N. The full InChI is InChI=1S/C29H35NO2/c1-27(2,3)25-16-13-21(14-17-25)19-29(7,26(31)32-28(4,5)6)30-20-22-12-15-23-10-8-9-11-24(23)18-22/h8-18,20H,19H2,1-7H3/b30-20+/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate?
tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate has a molecular weight of 429.60 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate is sourced from PubChem (CID 11112798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).