tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate

C30H33NO2 — CID 138660032

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCCC2)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO2/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/h4-9,13-16,18-20,27H,10-12,17,21H2,1-3H3/t27-/m0/s1
InChIKeyKPYCHDDWYUDCKE-MHZLTWQESA-N
MW439.60 g/mol
LogP6.36
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate (PubChem CID 138660032) has the molecular formula C30H33NO2 and a molecular weight of 439.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
PubChem CID138660032
Molecular FormulaC30H33NO2
Molecular Weight439.60 g/mol
Exact Mass439.25
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
SMILESCC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCCC2)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C30H33NO2/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/h4-9,13-16,18-20,27H,10-12,17,21H2,1-3H3/t27-/m0/s1
InChIKeyKPYCHDDWYUDCKE-MHZLTWQESA-N
XLogP6.36
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.60
LogP ≤ 56.36
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)-2-(benzhydrylideneamino)-3-(2,3-dihydro-1H-inden-5-yl)propanoate
CID 138660301
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CID 87083367
tert-butyl 2-(benzhydrylideneamino)-3-(4-cyanophenyl)propanoate
CID 72980343
tert-butyl 2-(benzhydrylideneamino)-3-(2-pyridin-2-yl-4-pyridinyl)propanoate
CID 134907500
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2S)-2-(benzhydrylideneamino)-4-(3-oxocyclohexen-1-yl)butanoate
CID 16658432
tert-butyl (2R)-2-(benzhydrylideneamino)-3-(3,5-difluoro-2-iodo-6-methoxyphenyl)propanoate
CID 177062623
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate (CID 138660032) is tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate is CC(C)(C)OC(=O)[C@H](Cc1ccc2c(c1)CCCC2)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate?
The InChIKey is KPYCHDDWYUDCKE-MHZLTWQESA-N. The full InChI is InChI=1S/C30H33NO2/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/h4-9,13-16,18-20,27H,10-12,17,21H2,1-3H3/t27-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate has a molecular weight of 439.60 g/mol, XLogP of 6.36, 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-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate is sourced from PubChem (CID 138660032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).