tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate

C28H31NO2 — CID 101029474

IUPACtert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate
SMILESCc1ccc(/C=N/[C@H](c2ccccc2)[C@H](CC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H31NO2/c1-21-15-17-22(18-16-21)20-29-27(24-13-9-6-10-14-24)25(23-11-7-5-8-12-23)19-26(30)31-28(2,3)4/h5-18,20,25,27H,19H2,1-4H3/b29-20+/t25-,27-/m1/s1
InChIKeyKYGIFQWLHLOOOO-KWCHLAJESA-N
MW413.56 g/mol
LogP6.67
Rot. Bonds7

About tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate

tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate (PubChem CID 101029474) has the molecular formula C28H31NO2 and a molecular weight of 413.56 g/mol. Its IUPAC name is tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate.

Molecular Properties

Compound Nametert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate
PubChem CID101029474
Molecular FormulaC28H31NO2
Molecular Weight413.56 g/mol
Exact Mass413.24
IUPAC Nametert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate
SMILESCc1ccc(/C=N/[C@H](c2ccccc2)[C@H](CC(=O)OC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C28H31NO2/c1-21-15-17-22(18-16-21)20-29-27(24-13-9-6-10-14-24)25(23-11-7-5-8-12-23)19-26(30)31-28(2,3)4/h5-18,20,25,27H,19H2,1-4H3/b29-20+/t25-,27-/m1/s1
InChIKeyKYGIFQWLHLOOOO-KWCHLAJESA-N
XLogP6.67
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.56
LogP ≤ 56.67
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 (3R,4R)-4-(benzylideneamino)-4-(4-methylphenyl)-3-phenylbutanoate
CID 101029468
tert-butyl (3R,4S)-3-hydroxy-4-phenylpentanoate
CID 101129799
(2S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1R)-1-phenylethyl]butanoic acid
CID 67209959
tert-butyl (3S)-4-oxo-3-phenylbutanoate
CID 165121865
4-[(2-methylpropan-2-yl)oxy]-4-oxo-2-[(1S)-1-phenylethyl]butanoic acid
CID 67209446
tert-butyl (3S)-3-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
CID 11025192
tert-butyl 2-(4-methylphenyl)-2-phenylacetate
CID 142375777
tert-butyl 5-methyl-4-(4-methylphenyl)hexanoate
CID 58439497
1-O-benzhydryl 3-O-tert-butyl propanedioate
CID 71746700
tert-butyl (3R,4R)-3-(4-chlorophenyl)-4-fluoro-4-[2-[(S)-(4-methylphenyl)sulfinyl]phenyl]butanoate
CID 57342647
tert-butyl (3R)-3-amino-3-(4-phenylphenyl)propanoate
CID 131888301
tert-butyl (3R)-3-anilino-3-phenylpropanoate
CID 134904442

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate?
The IUPAC name of tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate (CID 101029474) is tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate.
What is the SMILES notation for tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate?
The canonical SMILES for tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate is Cc1ccc(/C=N/[C@H](c2ccccc2)[C@H](CC(=O)OC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate?
The InChIKey is KYGIFQWLHLOOOO-KWCHLAJESA-N. The full InChI is InChI=1S/C28H31NO2/c1-21-15-17-22(18-16-21)20-29-27(24-13-9-6-10-14-24)25(23-11-7-5-8-12-23)19-26(30)31-28(2,3)4/h5-18,20,25,27H,19H2,1-4H3/b29-20+/t25-,27-/m1/s1.
What are the key properties of tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate?
tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate has a molecular weight of 413.56 g/mol, XLogP of 6.67, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R,4S)-4-[(4-methylphenyl)methylideneamino]-3,4-diphenylbutanoate is sourced from PubChem (CID 101029474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).