benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate

C23H21NO3 — CID 10872078

IUPACbenzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate
SMILESO=C(OCc1ccccc1)[C@H](CO)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO3/c25-16-21(23(26)27-17-18-10-4-1-5-11-18)24-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,25H,16-17H2/t21-/m0/s1
InChIKeyVPAWZKGPNOLUAC-NRFANRHFSA-N
MW359.43 g/mol
LogP3.63
Rot. Bonds7

About benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate

benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate (PubChem CID 10872078) has the molecular formula C23H21NO3 and a molecular weight of 359.43 g/mol. Its IUPAC name is benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate
PubChem CID10872078
Molecular FormulaC23H21NO3
Molecular Weight359.43 g/mol
Exact Mass359.15
IUPAC Namebenzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate
SMILESO=C(OCc1ccccc1)[C@H](CO)N=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C23H21NO3/c25-16-21(23(26)27-17-18-10-4-1-5-11-18)24-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,25H,16-17H2/t21-/m0/s1
InChIKeyVPAWZKGPNOLUAC-NRFANRHFSA-N
XLogP3.63
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate?
The IUPAC name of benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate (CID 10872078) is benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate.
What is the SMILES notation for benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate?
The canonical SMILES for benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate is O=C(OCc1ccccc1)[C@H](CO)N=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate?
The InChIKey is VPAWZKGPNOLUAC-NRFANRHFSA-N. The full InChI is InChI=1S/C23H21NO3/c25-16-21(23(26)27-17-18-10-4-1-5-11-18)24-22(19-12-6-2-7-13-19)20-14-8-3-9-15-20/h1-15,21,25H,16-17H2/t21-/m0/s1.
What are the key properties of benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate?
benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate has a molecular weight of 359.43 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(benzhydrylideneamino)-3-hydroxypropanoate is sourced from PubChem (CID 10872078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).