methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate

C18H19NO3 — CID 11483361

IUPACmethyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C/c1ccc(OC)cc1
InChIInChI=1S/C18H19NO3/c1-21-16-10-8-15(9-11-16)13-19-17(18(20)22-2)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3/b19-13+/t17-/m0/s1
InChIKeyLESKRGGVPVTYEP-AMRJIULGSA-N
MW297.35 g/mol
LogP2.90
Rot. Bonds6

About methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate

methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate (PubChem CID 11483361) has the molecular formula C18H19NO3 and a molecular weight of 297.35 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate
PubChem CID11483361
Molecular FormulaC18H19NO3
Molecular Weight297.35 g/mol
Exact Mass297.14
IUPAC Namemethyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C/c1ccc(OC)cc1
InChIInChI=1S/C18H19NO3/c1-21-16-10-8-15(9-11-16)13-19-17(18(20)22-2)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3/b19-13+/t17-/m0/s1
InChIKeyLESKRGGVPVTYEP-AMRJIULGSA-N
XLogP2.90
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate 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 methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate (CID 11483361) is methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)/N=C/c1ccc(OC)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate?
The InChIKey is LESKRGGVPVTYEP-AMRJIULGSA-N. The full InChI is InChI=1S/C18H19NO3/c1-21-16-10-8-15(9-11-16)13-19-17(18(20)22-2)12-14-6-4-3-5-7-14/h3-11,13,17H,12H2,1-2H3/b19-13+/t17-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate?
methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate has a molecular weight of 297.35 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methoxyphenyl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 11483361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).