4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate

C23H19N2O5- — CID 4173129

IUPAC4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/p-1
InChIKeySPPTWHFVYKCNNK-UHFFFAOYSA-M
MW403.41 g/mol
LogP1.74
Rot. Bonds7

About 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate

4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate (PubChem CID 4173129) has the molecular formula C23H19N2O5- and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate.

Molecular Properties

Compound Name4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
PubChem CID4173129
Molecular FormulaC23H19N2O5-
Molecular Weight403.41 g/mol
Exact Mass403.13
IUPAC Name4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1
InChIInChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/p-1
InChIKeySPPTWHFVYKCNNK-UHFFFAOYSA-M
XLogP1.74
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 86295165
sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 23680486
2-benzamido-3-(4-hydroxyphenyl)propanoate
CID 53456337
4-[[2-benzamido-3-(4-phenylphenyl)propanoyl]amino]-N-hydroxybenzamide
CID 73041441
(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 784806
2-[[4-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]carbamoyl]benzoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 3417680
N-[1-(cyanomethylamino)-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]benzamide
CID 87926791
N-[(2R)-1-(4-ethoxyanilino)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 40631438
N-[3-(4-hydroxyphenyl)-1-oxo-1-(5,6,7,8-tetrahydronaphthalen-1-ylamino)propan-2-yl]benzamide
CID 118296432
(2S)-2-amino-3-(4-hydroxyphenyl)propanoic acid;(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoic acid
CID 174670536
3-[(2-benzamido-3-phenylpropanoyl)amino]-N-hydroxybenzamide
CID 178016044
methyl (3S)-3-[[(2S)-2-benzamido-3-phenylpropanoyl]amino]-4-(4-hydroxyphenyl)butanoate
CID 70965829

Frequently Asked Questions

What is the IUPAC name of 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate?
The IUPAC name of 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate (CID 4173129) is 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate.
What is the SMILES notation for 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate?
The canonical SMILES for 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate is O=C([O-])c1ccc(NC(=O)C(Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate?
The InChIKey is SPPTWHFVYKCNNK-UHFFFAOYSA-M. The full InChI is InChI=1S/C23H20N2O5/c26-19-12-6-15(7-13-19)14-20(25-21(27)16-4-2-1-3-5-16)22(28)24-18-10-8-17(9-11-18)23(29)30/h1-13,20,26H,14H2,(H,24,28)(H,25,27)(H,29,30)/p-1.
What are the key properties of 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate?
4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate has a molecular weight of 403.41 g/mol, XLogP of 1.74, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate is sourced from PubChem (CID 4173129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).