(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid

C26H24N2O4 — CID 102584454

IUPAC(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C/c1ccc(/C=N/[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O4/c29-25(30)23(15-19-7-3-1-4-8-19)27-17-21-11-13-22(14-12-21)18-28-24(26(31)32)16-20-9-5-2-6-10-20/h1-14,17-18,23-24H,15-16H2,(H,29,30)(H,31,32)/b27-17+,28-18+/t23-,24-/m0/s1
InChIKeyASDPDEDQIHMYNX-KEMMBLORSA-N
MW428.49 g/mol
LogP3.92
Rot. Bonds10

About (2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid

(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid (PubChem CID 102584454) has the molecular formula C26H24N2O4 and a molecular weight of 428.49 g/mol. Its IUPAC name is (2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
PubChem CID102584454
Molecular FormulaC26H24N2O4
Molecular Weight428.49 g/mol
Exact Mass428.17
IUPAC Name(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid
SMILESO=C(O)[C@H](Cc1ccccc1)/N=C/c1ccc(/C=N/[C@@H](Cc2ccccc2)C(=O)O)cc1
InChIInChI=1S/C26H24N2O4/c29-25(30)23(15-19-7-3-1-4-8-19)27-17-21-11-13-22(14-12-21)18-28-24(26(31)32)16-20-9-5-2-6-10-20/h1-14,17-18,23-24H,15-16H2,(H,29,30)(H,31,32)/b27-17+,28-18+/t23-,24-/m0/s1
InChIKeyASDPDEDQIHMYNX-KEMMBLORSA-N
XLogP3.92
TPSA99.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylideneamino)-3-phenylpropanoic acid
CID 12560761
(2S)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanoic acid
CID 70622231
copper;(2S)-2-[(2-hydroxyphenyl)methylideneamino]-3-phenylpropanoic acid
CID 137349128
methyl (2S)-2-[(4-hydroxyphenyl)methylideneamino]-3-phenylpropanoate
CID 135404719
(2S)-N-(4-ethenylphenyl)-2-[(4-ethenylphenyl)methylideneamino]-3-phenylpropanamide
CID 172682950
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-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid?
The IUPAC name of (2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid (CID 102584454) is (2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid.
What is the SMILES notation for (2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid?
The canonical SMILES for (2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid is O=C(O)[C@H](Cc1ccccc1)/N=C/c1ccc(/C=N/[C@@H](Cc2ccccc2)C(=O)O)cc1.
What is the InChIKey of (2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid?
The InChIKey is ASDPDEDQIHMYNX-KEMMBLORSA-N. The full InChI is InChI=1S/C26H24N2O4/c29-25(30)23(15-19-7-3-1-4-8-19)27-17-21-11-13-22(14-12-21)18-28-24(26(31)32)16-20-9-5-2-6-10-20/h1-14,17-18,23-24H,15-16H2,(H,29,30)(H,31,32)/b27-17+,28-18+/t23-,24-/m0/s1.
What are the key properties of (2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid?
(2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid has a molecular weight of 428.49 g/mol, XLogP of 3.92, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[[(1S)-1-carboxy-2-phenylethyl]iminomethyl]phenyl]methylideneamino]-3-phenylpropanoic acid is sourced from PubChem (CID 102584454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).