2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide

C23H28N4O5 — CID 70938229

IUPAC2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCC(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H28N4O5/c1-15(28)26-20(14-17-7-9-18(29)10-8-17)23(32)25-12-11-21(30)27-19(22(24)31)13-16-5-3-2-4-6-16/h2-10,19-20,29H,11-14H2,1H3,(H2,24,31)(H,25,32)(H,26,28)(H,27,30)
InChIKeyLPQVWVVYSDBYMF-UHFFFAOYSA-N
MW440.50 g/mol
LogP0.16
Rot. Bonds11

About 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide

2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide (PubChem CID 70938229) has the molecular formula C23H28N4O5 and a molecular weight of 440.50 g/mol. Its IUPAC name is 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide.

Molecular Properties

Compound Name2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
PubChem CID70938229
Molecular FormulaC23H28N4O5
Molecular Weight440.50 g/mol
Exact Mass440.21
IUPAC Name2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide
SMILESCC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCC(=O)NC(Cc1ccccc1)C(N)=O
InChIInChI=1S/C23H28N4O5/c1-15(28)26-20(14-17-7-9-18(29)10-8-17)23(32)25-12-11-21(30)27-19(22(24)31)13-16-5-3-2-4-6-16/h2-10,19-20,29H,11-14H2,1H3,(H2,24,31)(H,25,32)(H,26,28)(H,27,30)
InChIKeyLPQVWVVYSDBYMF-UHFFFAOYSA-N
XLogP0.16
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 50.16
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-4-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-2-hydroxybutan-2-yl]amino]-3-phenylpropanamide
CID 163751309
2-[(2-acetamido-3-phenylpropanoyl)amino]-3-phenylpropanamide
CID 15923651
2-acetamido-3-phenylpropanamide;ethane
CID 144643683
(2S)-2-[(2-acetamidoacetyl)amino]-3-(4-hydroxyphenyl)propanamide
CID 172868534
benzyl N-[3-[(1-amino-1-oxo-3-phenylpropan-2-yl)amino]-3-oxopropyl]carbamate
CID 4075951
(2S)-2-[[2-[[(2S)-2-acetamido-3-phenylpropanoyl]amino]acetyl]amino]-4-methylpentanamide
CID 101132689
(2S)-2-acetamido-N-butyl-3-(4-hydroxyphenyl)propanamide
CID 102031408
N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-4-methylpent-4-enamide
CID 145273756
2-acetamido-N-but-2-ynyl-3-(4-hydroxyphenyl)propanamide
CID 126831870
(2S)-2-[[2-[[(2S)-2-acetamidopropanoyl]amino]acetyl]amino]-3-phenylpropanamide
CID 101137790
3-(4-hydroxyphenyl)-2-[3-(4-hydroxyphenyl)propanoylamino]propanamide
CID 71080092
tert-butyl N-[2-[[2-[[(2S)-1-[[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-2-oxoethyl]amino]-2-oxoethyl]carbamate
CID 7097838

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide?
The IUPAC name of 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide (CID 70938229) is 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide.
What is the SMILES notation for 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide?
The canonical SMILES for 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide is CC(=O)NC(Cc1ccc(O)cc1)C(=O)NCCC(=O)NC(Cc1ccccc1)C(N)=O.
What is the InChIKey of 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide?
The InChIKey is LPQVWVVYSDBYMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O5/c1-15(28)26-20(14-17-7-9-18(29)10-8-17)23(32)25-12-11-21(30)27-19(22(24)31)13-16-5-3-2-4-6-16/h2-10,19-20,29H,11-14H2,1H3,(H2,24,31)(H,25,32)(H,26,28)(H,27,30).
What are the key properties of 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide?
2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide has a molecular weight of 440.50 g/mol, XLogP of 0.16, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-phenylpropanamide is sourced from PubChem (CID 70938229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).