methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate

C23H21NO2 — CID 11142452

IUPACmethyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO2/c1-26-23(25)21(17-18-11-5-2-6-12-18)24-22(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/t21-/m0/s1
InChIKeyLCABMRSBIWZVNM-NRFANRHFSA-N
MW343.43 g/mol
LogP4.31
Rot. Bonds6

About methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate

methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate (PubChem CID 11142452) has the molecular formula C23H21NO2 and a molecular weight of 343.43 g/mol. Its IUPAC name is methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate
PubChem CID11142452
Molecular FormulaC23H21NO2
Molecular Weight343.43 g/mol
Exact Mass343.16
IUPAC Namemethyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO2/c1-26-23(25)21(17-18-11-5-2-6-12-18)24-22(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/t21-/m0/s1
InChIKeyLCABMRSBIWZVNM-NRFANRHFSA-N
XLogP4.31
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.43
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate (CID 11142452) is methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate?
The InChIKey is LCABMRSBIWZVNM-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21NO2/c1-26-23(25)21(17-18-11-5-2-6-12-18)24-22(19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-16,21H,17H2,1H3/t21-/m0/s1.
What are the key properties of methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate?
methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate has a molecular weight of 343.43 g/mol, XLogP of 4.31, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(benzhydrylideneamino)-3-phenylpropanoate is sourced from PubChem (CID 11142452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).