tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate

C28H29NO3 — CID 134944008

IUPACtert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCC(=O)c1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO3/c1-28(2,3)32-27(31)24(19-20-25(30)21-13-7-4-8-14-21)29-26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3/t24-/m1/s1
InChIKeyNITZFONIGWQYQG-XMMPIXPASA-N
MW427.54 g/mol
LogP5.90
Rot. Bonds8

About tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate

tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate (PubChem CID 134944008) has the molecular formula C28H29NO3 and a molecular weight of 427.54 g/mol. Its IUPAC name is tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate
PubChem CID134944008
Molecular FormulaC28H29NO3
Molecular Weight427.54 g/mol
Exact Mass427.21
IUPAC Nametert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)[C@@H](CCC(=O)c1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C28H29NO3/c1-28(2,3)32-27(31)24(19-20-25(30)21-13-7-4-8-14-21)29-26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3/t24-/m1/s1
InChIKeyNITZFONIGWQYQG-XMMPIXPASA-N
XLogP5.90
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.54
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)propanoate
CID 11304230
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-fluorophenyl)-5-oxo-5-phenylpentanoate
CID 132548166
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-5-(4-fluorophenyl)-5-oxo-3-phenylpentanoate
CID 132548172
tert-butyl (2R)-2-(benzhydrylideneamino)-3-[4-(trifluoromethyl)phenyl]propanoate
CID 164677790
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3,5-bis(4-fluorophenyl)-5-oxopentanoate
CID 164678845
methyl (2S,3S)-2-(benzhydrylideneamino)-5-(4-chlorophenyl)-3-methyl-5-oxo-3-(trifluoromethyl)pentanoate
CID 168304035
tert-butyl (2R)-2-(benzhydrylideneamino)-3-phenylpropanoate
CID 10178160
tert-butyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate
CID 11326620
tert-butyl (2S)-2-(benzhydrylideneamino)-5-oxohexanoate
CID 11360554

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate?
The IUPAC name of tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate (CID 134944008) is tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate.
What is the SMILES notation for tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate?
The canonical SMILES for tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate is CC(C)(C)OC(=O)[C@@H](CCC(=O)c1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate?
The InChIKey is NITZFONIGWQYQG-XMMPIXPASA-N. The full InChI is InChI=1S/C28H29NO3/c1-28(2,3)32-27(31)24(19-20-25(30)21-13-7-4-8-14-21)29-26(22-15-9-5-10-16-22)23-17-11-6-12-18-23/h4-18,24H,19-20H2,1-3H3/t24-/m1/s1.
What are the key properties of tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate?
tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate has a molecular weight of 427.54 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(benzhydrylideneamino)-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 134944008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).