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

C17H17NO3 — CID 135404719

IUPACmethyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C/c1ccc(O)cc1
InChIInChI=1S/C17H17NO3/c1-21-17(20)16(11-13-5-3-2-4-6-13)18-12-14-7-9-15(19)10-8-14/h2-10,12,16,19H,11H2,1H3/b18-12+/t16-/m0/s1
InChIKeyIJQAJNSQBRWUJQ-IQFISFIMSA-N
MW283.33 g/mol
LogP2.60
Rot. Bonds5

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

methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate (PubChem CID 135404719) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
PubChem CID135404719
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Namemethyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)/N=C/c1ccc(O)cc1
InChIInChI=1S/C17H17NO3/c1-21-17(20)16(11-13-5-3-2-4-6-13)18-12-14-7-9-15(19)10-8-14/h2-10,12,16,19H,11H2,1H3/b18-12+/t16-/m0/s1
InChIKeyIJQAJNSQBRWUJQ-IQFISFIMSA-N
XLogP2.60
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[(4-hydroxyphenyl)methylideneamino]-3-(1H-indol-3-yl)propanoate
CID 135505777
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
CID 102584454
methyl 2-(benzylideneamino)-4-methylpentanoate
CID 599873
2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
methyl 2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 4830198
methyl (2R)-2-[(6-hydroxy-2,4-dioxo-1H-pyrimidin-5-yl)methylideneamino]-3-phenylpropanoate
CID 136700661
ethyl (2S)-2-[[4-[[(2S)-1-ethylperoxy-3-phenylpropan-2-yl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoate
CID 89206052
methyl 2-(benzylideneamino)hexanoate
CID 23074255
methyl (2S)-3-(4-hydroxyphenyl)-2-(methylideneamino)propanoate
CID 145050952
methyl 2-(benzylideneamino)-3-(2-bromo-3,4-dimethoxyphenyl)propanoate
CID 10386599
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
methyl 2-(benzylideneamino)-4-methylsulfanylbutanoate
CID 4866663

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate (CID 135404719) is methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)/N=C/c1ccc(O)cc1.
What is the InChIKey of methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate?
The InChIKey is IJQAJNSQBRWUJQ-IQFISFIMSA-N. The full InChI is InChI=1S/C17H17NO3/c1-21-17(20)16(11-13-5-3-2-4-6-13)18-12-14-7-9-15(19)10-8-14/h2-10,12,16,19H,11H2,1H3/b18-12+/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate?
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate has a molecular weight of 283.33 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate is sourced from PubChem (CID 135404719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).