tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate

C29H29NO2 — CID 10949916

IUPACtert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1cccc2ccccc12)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C29H29NO2/c1-28(2,3)32-27(31)29(4,19-25-14-9-13-23-11-7-8-15-26(23)25)30-20-21-16-17-22-10-5-6-12-24(22)18-21/h5-18,20H,19H2,1-4H3/b30-20+/t29-/m0/s1
InChIKeyOLSLHJSZKLFPHM-INFHVPRLSA-N
MW423.56 g/mol
LogP6.76
Rot. Bonds5

About tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate

tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate (PubChem CID 10949916) has the molecular formula C29H29NO2 and a molecular weight of 423.56 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate
PubChem CID10949916
Molecular FormulaC29H29NO2
Molecular Weight423.56 g/mol
Exact Mass423.22
IUPAC Nametert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate
SMILESCC(C)(C)OC(=O)[C@](C)(Cc1cccc2ccccc12)/N=C/c1ccc2ccccc2c1
InChIInChI=1S/C29H29NO2/c1-28(2,3)32-27(31)29(4,19-25-14-9-13-23-11-7-8-15-26(23)25)30-20-21-16-17-22-10-5-6-12-24(22)18-21/h5-18,20H,19H2,1-4H3/b30-20+/t29-/m0/s1
InChIKeyOLSLHJSZKLFPHM-INFHVPRLSA-N
XLogP6.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.56
LogP ≤ 56.76
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

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 2-(benzhydrylideneamino)-3-naphthalen-2-ylpropanoate
CID 11476053
Tert-butyl 2-(benzhydrylideneamino)-3-(4-phenylphenyl)propanoate
CID 88934752
Tert-butyl 2-(benzhydrylideneamino)-3-(4-methylphenyl)propanoate
CID 134976412
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate
CID 134583900
Tert-butyl 2-(benzhydrylideneamino)-3-(2-fluoro-4,6-dimethylphenyl)propanoate
CID 134583902
Tert-butyl 2-(benzhydrylideneamino)-3-[2-(trifluoromethyl)phenyl]propanoate
CID 176046831
tert-butyl (E,2S,3R)-2-(benzhydrylideneamino)-3,5-diphenylpent-4-enoate
CID 10939868
tert-butyl (2S)-2-methyl-2-(naphthalen-2-ylmethylideneamino)-3-phenylpropanoate
CID 11014197
tert-butyl (2S)-3-(2,4-dichlorophenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11059273
tert-butyl (2S)-3-(4-tert-butylphenyl)-2-methyl-2-(naphthalen-2-ylmethylideneamino)propanoate
CID 11112798

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The IUPAC name of tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate (CID 10949916) is tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The canonical SMILES for tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate is CC(C)(C)OC(=O)[C@](C)(Cc1cccc2ccccc12)/N=C/c1ccc2ccccc2c1.
What is the InChIKey of tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate?
The InChIKey is OLSLHJSZKLFPHM-INFHVPRLSA-N. The full InChI is InChI=1S/C29H29NO2/c1-28(2,3)32-27(31)29(4,19-25-14-9-13-23-11-7-8-15-26(23)25)30-20-21-16-17-22-10-5-6-12-24(22)18-21/h5-18,20H,19H2,1-4H3/b30-20+/t29-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate?
tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate has a molecular weight of 423.56 g/mol, XLogP of 6.76, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-3-naphthalen-1-yl-2-(naphthalen-2-ylmethylideneamino)propanoate is sourced from PubChem (CID 10949916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).