2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

C22H34N4O7 — CID 19950231

IUPAC2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H34N4O7/c1-11(2)9-17(21(31)26-18(13(4)27)22(32)33)25-19(29)12(3)24-20(30)16(23)10-14-5-7-15(28)8-6-14/h5-8,11-13,16-18,27-28H,9-10,23H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)(H,32,33)
InChIKeyQZFATCLXEYSKRC-UHFFFAOYSA-N
MW466.54 g/mol
LogP-0.75
Rot. Bonds12

About 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid

2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19950231) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID19950231
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCC(C)CC(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H34N4O7/c1-11(2)9-17(21(31)26-18(13(4)27)22(32)33)25-19(29)12(3)24-20(30)16(23)10-14-5-7-15(28)8-6-14/h5-8,11-13,16-18,27-28H,9-10,23H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)(H,32,33)
InChIKeyQZFATCLXEYSKRC-UHFFFAOYSA-N
XLogP-0.75
TPSA191.08 Ų
H-Bond Donors7
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 5-0.75
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 107

Analyze 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid with MolForge

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Related Compounds

2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid
CID 19954001
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18301907
2-[2-[[5-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
CID 19952414
2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-hydroxybutanoic acid
CID 19950251
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid
CID 19950218
2-[[2-[[2-[(2-amino-3-sulfanylpropanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoic acid
CID 18258850
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19953986
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxybutanoic acid
CID 18301867
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 19950109
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-hydroxybutanoic acid
CID 19951700
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19954187
(4S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-5-[[(2S)-4-carboxy-1-[[(2S)-1-[[(2S)-1-[[(2S)-1-[[(2S,3R)-1-[[(1S)-1-carboxy-2-methylpropyl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoic acid
CID 11988503

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 19950231) is 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CC(C)CC(NC(=O)C(C)NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is QZFATCLXEYSKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O7/c1-11(2)9-17(21(31)26-18(13(4)27)22(32)33)25-19(29)12(3)24-20(30)16(23)10-14-5-7-15(28)8-6-14/h5-8,11-13,16-18,27-28H,9-10,23H2,1-4H3,(H,24,30)(H,25,29)(H,26,31)(H,32,33).
What are the key properties of 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 466.54 g/mol, XLogP of -0.75, 12 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19950231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).