4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid

C23H20N2O5 — CID 6957673

💊View drug profile → bentiromide
IUPAC4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](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)/t20-/m0/s1
InChIKeySPPTWHFVYKCNNK-FQEVSTJZSA-N
MW404.42 g/mol
LogP3.07
Rot. Bonds7

About 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid

4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid (PubChem CID 6957673) has the molecular formula C23H20N2O5 and a molecular weight of 404.42 g/mol. Its IUPAC name is 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
PubChem CID6957673
Molecular FormulaC23H20N2O5
Molecular Weight404.42 g/mol
Exact Mass404.14
IUPAC Name4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid
SMILESO=C(O)c1ccc(NC(=O)[C@H](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)/t20-/m0/s1
InChIKeySPPTWHFVYKCNNK-FQEVSTJZSA-N
XLogP3.07
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.42
LogP ≤ 53.07
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

Neoseptin 3
CID 77461013
(2S)-2-amino-3-(4-hydroxyphenyl)-N-[(1R)-1-[({[(2S)-1-oxo-3-phenyl-1-[4-(N-phenylpropanamido)piperidin-1-yl]propan-2-yl]carbamoyl}methyl)carbamoyl]ethyl]propanamide
CID 23635042
Cycloaspeptide A
CID 11296670
4-((2-(Benzoylamino)-3-(4-hydroxyphenyl)-1-oxopropyl)amino)benzoic acid
CID 2329
Tyr-D-Ala-Gly-NMePhe
CID 45483974
Methyl N-[4-Amino-3-(L-Arginylamino)benzene-1-Carbonyl]-L-Tyrosinate
CID 118734263
4-[[(2R)-6-amino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-2-(4-hydroxyphenyl)benzoic acid
CID 44385139
4-(6-Aminohexanoylamino)-2-(4-hydroxyphenyl)benzoic acid
CID 44385365
(S)-2-(2-Chloro-4-hydroxy-benzoylamino)-3-[4-(2,6-dichloro-benzoylamino)-phenyl]-propionic acid
CID 44461564
propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45259193
propan-2-yl 4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(3-hydroxyphenyl)methyl]-1-prop-2-enylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]benzoate iodide
CID 45266468
4-[[(2S)-3-(4-hydroxyphenyl)-1-[[(3S)-1-[(4-hydroxyphenyl)methyl]-1-methylpiperidin-1-ium-3-yl]amino]-1-oxopropan-2-yl]carbamoylamino]-N-propan-2-ylbenzamide iodide
CID 45266475

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid?
The IUPAC name of 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid (CID 6957673) is 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid.
What is the SMILES notation for 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid?
The canonical SMILES for 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid is O=C(O)c1ccc(NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)c2ccccc2)cc1.
What is the InChIKey of 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid?
The InChIKey is SPPTWHFVYKCNNK-FQEVSTJZSA-N. 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)/t20-/m0/s1.
What are the key properties of 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid?
4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid has a molecular weight of 404.42 g/mol, XLogP of 3.07, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-2-benzamido-3-(4-hydroxyphenyl)propanoyl]amino]benzoic acid is sourced from PubChem (CID 6957673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).