4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid

C27H24N2O5 — CID 142117272

IUPAC4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(C(C#CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C27H24N2O5/c1-18(30)28-25(16-19-10-12-23(31)13-11-19)27(34)29-22-9-5-8-21(17-22)24(14-15-26(32)33)20-6-3-2-4-7-20/h2-13,17,24-25,31H,16H2,1H3,(H,28,30)(H,29,34)(H,32,33)/t24?,25-/m0/s1
InChIKeyIJKRAFFMEYXLOM-BBMPLOMVSA-N
MW456.50 g/mol
LogP3.30
Rot. Bonds7

About 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid

4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid (PubChem CID 142117272) has the molecular formula C27H24N2O5 and a molecular weight of 456.50 g/mol. Its IUPAC name is 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid.

Molecular Properties

Compound Name4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid
PubChem CID142117272
Molecular FormulaC27H24N2O5
Molecular Weight456.50 g/mol
Exact Mass456.17
IUPAC Name4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid
SMILESCC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(C(C#CC(=O)O)c2ccccc2)c1
InChIInChI=1S/C27H24N2O5/c1-18(30)28-25(16-19-10-12-23(31)13-11-19)27(34)29-22-9-5-8-21(17-22)24(14-15-26(32)33)20-6-3-2-4-7-20/h2-13,17,24-25,31H,16H2,1H3,(H,28,30)(H,29,34)(H,32,33)/t24?,25-/m0/s1
InChIKeyIJKRAFFMEYXLOM-BBMPLOMVSA-N
XLogP3.30
TPSA115.73 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.50
LogP ≤ 53.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-(4-hydroxyphenyl)-N-[3-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-sulfanylacetyl)amino]propanoyl]amino]phenyl]-2-[(2-sulfanylacetyl)amino]propanamide
CID 172713151
2-(carbamoylamino)-3-phenyl-N-(3-propan-2-ylphenyl)propanamide
CID 24636305
2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
CID 126831870
2-acetamido-N-(cyanomethyl)-3-(4-hydroxyphenyl)propanamide
CID 87927995
(2R)-2-acetamido-N-(4-acetylphenyl)-3-phenylpropanamide
CID 59916110
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-hydrazinyl-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-3-(4-hydroxyphenyl)propanamide
CID 71695731
benzyl N-[1-(3-hydroxyanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 91699856
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
CID 70938229
benzyl N-[(2S)-1-(3-acetylanilino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 7613158
N-[1-(3-acetamidoanilino)-1-oxo-3-phenylpropan-2-yl]-4-chlorobenzamide
CID 55335522
3-[(2-acetamido-3-naphthalen-2-ylpropanoyl)amino]-N-hydroxybenzamide
CID 87454003
(2S)-2-acetamido-N-[(2S)-1-[[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 100988168

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid?
The IUPAC name of 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid (CID 142117272) is 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid.
What is the SMILES notation for 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid?
The canonical SMILES for 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid is CC(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)Nc1cccc(C(C#CC(=O)O)c2ccccc2)c1.
What is the InChIKey of 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid?
The InChIKey is IJKRAFFMEYXLOM-BBMPLOMVSA-N. The full InChI is InChI=1S/C27H24N2O5/c1-18(30)28-25(16-19-10-12-23(31)13-11-19)27(34)29-22-9-5-8-21(17-22)24(14-15-26(32)33)20-6-3-2-4-7-20/h2-13,17,24-25,31H,16H2,1H3,(H,28,30)(H,29,34)(H,32,33)/t24?,25-/m0/s1.
What are the key properties of 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid?
4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid has a molecular weight of 456.50 g/mol, XLogP of 3.30, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]phenyl]-4-phenylbut-2-ynoic acid is sourced from PubChem (CID 142117272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).