tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate

C26H27NO2 — CID 101192341

IUPACtert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
SMILES[2H][C@@](Cc1ccccc1)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H27NO2/c1-26(2,3)29-25(28)23(19-20-13-7-4-8-14-20)27-24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3/t23-/m0/s1/i23D
InChIKeyHDCBZHATHZHGAC-NXYQXXSJSA-N
MW386.51 g/mol
LogP5.48
Rot. Bonds6

About tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate

tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate (PubChem CID 101192341) has the molecular formula C26H27NO2 and a molecular weight of 386.51 g/mol. Its IUPAC name is tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
PubChem CID101192341
Molecular FormulaC26H27NO2
Molecular Weight386.51 g/mol
Exact Mass386.21
IUPAC Nametert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate
SMILES[2H][C@@](Cc1ccccc1)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C
InChIInChI=1S/C26H27NO2/c1-26(2,3)29-25(28)23(19-20-13-7-4-8-14-20)27-24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3/t23-/m0/s1/i23D
InChIKeyHDCBZHATHZHGAC-NXYQXXSJSA-N
XLogP5.48
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.51
LogP ≤ 55.48
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 2-(benzhydrylideneamino)-3,3,3-trideuteriopropanoate
CID 175974441
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-(4-cyanophenyl)propanoate
CID 72980343
tert-butyl (2R)-2-(benzhydrylideneamino)-3-dimethylsilylpropanoate
CID 174032686
tert-butyl (2S)-2-[[(2S)-2-[[(2S)-2-(benzhydrylideneamino)-3-phenylpropanoyl]amino]propanoyl]amino]-3-phenylpropanoate
CID 101231885
tert-butyl (2R)-2-(benzhydrylideneamino)hexanoate
CID 102116067
tert-butyl (2S)-2-(benzhydrylideneamino)-4-methoxybutanoate
CID 125473245
tert-butyl 2-(benzhydrylideneamino)-3-(2-iodophenyl)propanoate
CID 74369383
5-O-tert-butyl 1-O-methyl 4-(benzhydrylideneamino)-2-methylpentanedioate
CID 73300495
tert-butyl (2S)-2-(benzhydrylideneamino)-3-(5,6,7,8-tetrahydronaphthalen-2-yl)propanoate
CID 138660032
tert-butyl 2-methyl-3-phenylpropanoate;propane
CID 145135005

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate?
The IUPAC name of tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate (CID 101192341) is tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate.
What is the SMILES notation for tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate?
The canonical SMILES for tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate is [2H][C@@](Cc1ccccc1)(N=C(c1ccccc1)c1ccccc1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate?
The InChIKey is HDCBZHATHZHGAC-NXYQXXSJSA-N. The full InChI is InChI=1S/C26H27NO2/c1-26(2,3)29-25(28)23(19-20-13-7-4-8-14-20)27-24(21-15-9-5-10-16-21)22-17-11-6-12-18-22/h4-18,23H,19H2,1-3H3/t23-/m0/s1/i23D.
What are the key properties of tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate?
tert-butyl (2S)-2-(benzhydrylideneamino)-2-deuterio-3-phenylpropanoate has a molecular weight of 386.51 g/mol, XLogP of 5.48, 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)-2-deuterio-3-phenylpropanoate is sourced from PubChem (CID 101192341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).