(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid

C18H17NO2 — CID 70622231

IUPAC(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
SMILESC=Cc1ccc(/C=N/[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO2/c1-2-14-8-10-16(11-9-14)13-19-17(18(20)21)12-15-6-4-3-5-7-15/h2-11,13,17H,1,12H2,(H,20,21)/b19-13+/t17-/m0/s1
InChIKeyFUQHANWNDYBXGH-AMRJIULGSA-N
MW279.34 g/mol
LogP3.44
Rot. Bonds6

About (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid

(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid (PubChem CID 70622231) has the molecular formula C18H17NO2 and a molecular weight of 279.34 g/mol. Its IUPAC name is (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
PubChem CID70622231
Molecular FormulaC18H17NO2
Molecular Weight279.34 g/mol
Exact Mass279.13
IUPAC Name(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
SMILESC=Cc1ccc(/C=N/[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C18H17NO2/c1-2-14-8-10-16(11-9-14)13-19-17(18(20)21)12-15-6-4-3-5-7-15/h2-11,13,17H,1,12H2,(H,20,21)/b19-13+/t17-/m0/s1
InChIKeyFUQHANWNDYBXGH-AMRJIULGSA-N
XLogP3.44
TPSA49.66 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid with MolForge

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

Launch Full Analysis

Related Compounds

(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
(2S)-N-(4-ethenylphenyl)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanamide
CID 172682950
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
3-phenyl-2-(1,3-thiazol-2-ylmethylideneamino)propanoic acid
CID 69143838
(2S)-2-[2-(2,5-dihydroxyphenyl)ethylideneamino]-3-phenylpropanoic acid
CID 25141583
ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate
CID 89206052
2,5-bis(benzylideneamino)hexanoic acid
CID 118619521
2-[(2-hydroxy-5-sulfophenyl)methylideneamino]-3-phenylpropanoic acid
CID 136719290
(2S)-2-isocyanato-3-phenylpropanoic acid
CID 15221985
(2S)-3-phenyl-2-(sulfinylamino)propanoic acid
CID 154380073

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid (CID 70622231) is (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid is C=Cc1ccc(/C=N/[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid?
The InChIKey is FUQHANWNDYBXGH-AMRJIULGSA-N. The full InChI is InChI=1S/C18H17NO2/c1-2-14-8-10-16(11-9-14)13-19-17(18(20)21)12-15-6-4-3-5-7-15/h2-11,13,17H,1,12H2,(H,20,21)/b19-13+/t17-/m0/s1.
What are the key properties of (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid?
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid has a molecular weight of 279.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 70622231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).