tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate

C34H32ClNO3 — CID 132548165

IUPACtert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H32ClNO3/c1-34(2,3)39-33(38)32(36-31(26-15-9-5-10-16-26)27-17-11-6-12-18-27)29(24-19-21-28(35)22-20-24)23-30(37)25-13-7-4-8-14-25/h4-22,29,32H,23H2,1-3H3/t29-,32+/m1/s1
InChIKeyJWMCHZNVAXCLGP-PPTMTGTBSA-N
MW538.09 g/mol
LogP7.94
Rot. Bonds9

About tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate

tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate (PubChem CID 132548165) has the molecular formula C34H32ClNO3 and a molecular weight of 538.09 g/mol. Its IUPAC name is tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate.

Molecular Properties

Compound Nametert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
PubChem CID132548165
Molecular FormulaC34H32ClNO3
Molecular Weight538.09 g/mol
Exact Mass537.21
IUPAC Nametert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate
SMILESCC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1
InChIInChI=1S/C34H32ClNO3/c1-34(2,3)39-33(38)32(36-31(26-15-9-5-10-16-26)27-17-11-6-12-18-27)29(24-19-21-28(35)22-20-24)23-30(37)25-13-7-4-8-14-25/h4-22,29,32H,23H2,1-3H3/t29-,32+/m1/s1
InChIKeyJWMCHZNVAXCLGP-PPTMTGTBSA-N
XLogP7.94
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.09
LogP ≤ 57.94
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

tert-butyl (2R,3S)-2-(benzhydrylideneamino)-5-(4-methoxyphenyl)-5-oxo-3-phenylpentanoate
CID 87428032
tert-butyl (2R,3S)-2-(benzhydrylideneamino)-3-(3-chlorophenyl)pent-4-enoate
CID 101259391
dipropan-2-yl 2-[(1S)-1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 132527286
2-(benzhydrylideneamino)-5-(4-chlorophenyl)-5-oxo-3-phenylpentanenitrile
CID 101460540
2-[1-(4-chlorophenyl)-3-oxo-3-phenylpropyl]propanedioic acid
CID 67292277
tert-butyl (2S,3S)-2-(benzhydrylideneamino)-3-cyclopropylbutanoate
CID 164671324
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(furan-2-yl)-4-nitrobutanoate
CID 135027694
(3R,4R)-4-(benzhydrylideneamino)-1,3,4-triphenylbutan-1-one
CID 27153365
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11360059
tert-butyl 2-(benzhydrylideneamino)-4-methylpent-4-enoate
CID 11725386
tert-butyl 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
3-(4-chlorophenyl)-3-hydroxy-1-phenylpropan-1-one
CID 11032650

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate?
The IUPAC name of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate (CID 132548165) is tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate.
What is the SMILES notation for tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate?
The canonical SMILES for tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate is CC(C)(C)OC(=O)[C@@H](N=C(c1ccccc1)c1ccccc1)[C@H](CC(=O)c1ccccc1)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate?
The InChIKey is JWMCHZNVAXCLGP-PPTMTGTBSA-N. The full InChI is InChI=1S/C34H32ClNO3/c1-34(2,3)39-33(38)32(36-31(26-15-9-5-10-16-26)27-17-11-6-12-18-27)29(24-19-21-28(35)22-20-24)23-30(37)25-13-7-4-8-14-25/h4-22,29,32H,23H2,1-3H3/t29-,32+/m1/s1.
What are the key properties of tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate?
tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate has a molecular weight of 538.09 g/mol, XLogP of 7.94, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,3R)-2-(benzhydrylideneamino)-3-(4-chlorophenyl)-5-oxo-5-phenylpentanoate is sourced from PubChem (CID 132548165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).