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

C23H19N2NaO5 — CID 23680486

IUPACsodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C23H20N2O5.Na/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);/q;+1/p-1/t20-;/m0./s1
InChIKeyHEJYVLSWQWPKPQ-BDQAORGHSA-M
MW426.40 g/mol
LogP-1.26
Rot. Bonds7

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

sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate (PubChem CID 23680486) has the molecular formula C23H19N2NaO5 and a molecular weight of 426.40 g/mol. Its IUPAC name is sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate.

Molecular Properties

Compound Namesodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
PubChem CID23680486
Molecular FormulaC23H19N2NaO5
Molecular Weight426.40 g/mol
Exact Mass426.12
IUPAC Namesodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
SMILESO=C([O-])c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1.[Na+]
InChIInChI=1S/C23H20N2O5.Na/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);/q;+1/p-1/t20-;/m0./s1
InChIKeyHEJYVLSWQWPKPQ-BDQAORGHSA-M
XLogP-1.26
TPSA118.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.40
LogP ≤ 5-1.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

4-[[(2R)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 86295165
4-[[2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate
CID 4173129
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 sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate?
The IUPAC name of sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate (CID 23680486) is sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate.
What is the SMILES notation for sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate?
The canonical SMILES for sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate is O=C([O-])c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1.[Na+].
What is the InChIKey of sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate?
The InChIKey is HEJYVLSWQWPKPQ-BDQAORGHSA-M. The full InChI is InChI=1S/C23H20N2O5.Na/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);/q;+1/p-1/t20-;/m0./s1.
What are the key properties of sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate?
sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate has a molecular weight of 426.40 g/mol, XLogP of -1.26, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoate is sourced from PubChem (CID 23680486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).