3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate

C24H21N2O5- — CID 4610151

IUPAC3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate
SMILESO=C(Cc1ccc(/N=C/c2ccccc2O)cc1)NC(C(=O)[O-])C(O)c1ccccc1
InChIInChI=1S/C24H22N2O5/c27-20-9-5-4-8-18(20)15-25-19-12-10-16(11-13-19)14-21(28)26-22(24(30)31)23(29)17-6-2-1-3-7-17/h1-13,15,22-23,27,29H,14H2,(H,26,28)(H,30,31)/p-1/b25-15+
InChIKeyJYZFIZWUQUAQIB-MFKUBSTISA-M
MW417.44 g/mol
LogP1.65
Rot. Bonds8

About 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate

3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate (PubChem CID 4610151) has the molecular formula C24H21N2O5- and a molecular weight of 417.44 g/mol. Its IUPAC name is 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate.

Molecular Properties

Compound Name3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate
PubChem CID4610151
Molecular FormulaC24H21N2O5-
Molecular Weight417.44 g/mol
Exact Mass417.15
IUPAC Name3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate
SMILESO=C(Cc1ccc(/N=C/c2ccccc2O)cc1)NC(C(=O)[O-])C(O)c1ccccc1
InChIInChI=1S/C24H22N2O5/c27-20-9-5-4-8-18(20)15-25-19-12-10-16(11-13-19)14-21(28)26-22(24(30)31)23(29)17-6-2-1-3-7-17/h1-13,15,22-23,27,29H,14H2,(H,26,28)(H,30,31)/p-1/b25-15+
InChIKeyJYZFIZWUQUAQIB-MFKUBSTISA-M
XLogP1.65
TPSA122.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

sodium 2-[[2-(4-aminophenyl)acetyl]amino]-3-hydroxy-3-phenylpropanoate
CID 44725843
sodium (2S,3R)-3-(3,4-dihydroxyphenyl)-3-hydroxy-2-[(2-phenylacetyl)amino]propanoate
CID 23682243
(2S)-3-hydroxy-3-phenyl-2-[(2-phenylacetyl)amino]propanoic acid
CID 54231221
2-[[4-[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]ethyl]phenyl]iminomethyl]phenol
CID 135440137
(2R,3S)-3-hydroxy-3-(3-nitrophenyl)-2-[(2-phenylacetyl)amino]propanoate
CID 6938834
2-[[4-(hydroxymethyl)phenyl]iminomethyl]phenol
CID 139083924
3-hydroxy-3-(3-nitrophenyl)-2-[[2-(4-nitrophenyl)acetyl]amino]propanoate
CID 3111059
bis(4-[(2-hydroxyphenyl)methylideneamino]benzoate);manganese(2+);methanol
CID 139076652
palladium;bis(2-(phenyliminomethyl)phenol)
CID 162453521
2-[[4-[4-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]phenyl]phenyl]iminomethyl]phenol
CID 3900677
2-[(4-phenoxyphenyl)iminomethyl]phenol
CID 724452
2-[[4-(1,2,2-triphenylethenyl)phenyl]iminomethyl]phenol
CID 137230306

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate?
The IUPAC name of 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate (CID 4610151) is 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate.
What is the SMILES notation for 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate?
The canonical SMILES for 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate is O=C(Cc1ccc(/N=C/c2ccccc2O)cc1)NC(C(=O)[O-])C(O)c1ccccc1.
What is the InChIKey of 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate?
The InChIKey is JYZFIZWUQUAQIB-MFKUBSTISA-M. The full InChI is InChI=1S/C24H22N2O5/c27-20-9-5-4-8-18(20)15-25-19-12-10-16(11-13-19)14-21(28)26-22(24(30)31)23(29)17-6-2-1-3-7-17/h1-13,15,22-23,27,29H,14H2,(H,26,28)(H,30,31)/p-1/b25-15+.
What are the key properties of 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate?
3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate has a molecular weight of 417.44 g/mol, XLogP of 1.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[2-[4-[(2-hydroxyphenyl)methylideneamino]phenyl]acetyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 4610151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).