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

C23H36N4O6 — CID 19954001

IUPAC2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C23H36N4O6/c1-12(2)10-18(26-21(30)17(24)11-15-6-8-16(28)9-7-15)22(31)25-14(5)20(29)27-19(13(3)4)23(32)33/h6-9,12-14,17-19,28H,10-11,24H2,1-5H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33)
InChIKeyFRPZWOPKMVFSQH-UHFFFAOYSA-N
MW464.56 g/mol
LogP0.52
Rot. Bonds12

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

2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid (PubChem CID 19954001) has the molecular formula C23H36N4O6 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid
PubChem CID19954001
Molecular FormulaC23H36N4O6
Molecular Weight464.56 g/mol
Exact Mass464.26
IUPAC Name2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid
SMILESCC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)C
InChIInChI=1S/C23H36N4O6/c1-12(2)10-18(26-21(30)17(24)11-15-6-8-16(28)9-7-15)22(31)25-14(5)20(29)27-19(13(3)4)23(32)33/h6-9,12-14,17-19,28H,10-11,24H2,1-5H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33)
InChIKeyFRPZWOPKMVFSQH-UHFFFAOYSA-N
XLogP0.52
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.56
LogP ≤ 50.52
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 19950231
2-[[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoic acid
CID 19951823
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]butanedioic acid
CID 19950218
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-sulfanylpropanoic acid
CID 19953986
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-3-sulfanylpropanoyl]amino]-4-methylpentanoic acid
CID 19950109
2-[[6-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]hexanoyl]amino]-3-methylbutanoic acid
CID 19950254
2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-methylbutanoic acid
CID 23114441
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
2-[[2-[(2-amino-3-phenylpropanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylbutanoic acid
CID 18223403
2-[2-[[4-amino-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-oxobutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 19950816
2-[[4-amino-2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 19950070

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The IUPAC name of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid (CID 19954001) is 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid.
What is the SMILES notation for 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The canonical SMILES for 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid is CC(C)CC(NC(=O)C(N)Cc1ccc(O)cc1)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)C.
What is the InChIKey of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid?
The InChIKey is FRPZWOPKMVFSQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N4O6/c1-12(2)10-18(26-21(30)17(24)11-15-6-8-16(28)9-7-15)22(31)25-14(5)20(29)27-19(13(3)4)23(32)33/h6-9,12-14,17-19,28H,10-11,24H2,1-5H3,(H,25,31)(H,26,30)(H,27,29)(H,32,33).
What are the key properties of 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid?
2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid has a molecular weight of 464.56 g/mol, XLogP of 0.52, 12 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-4-methylpentanoyl]amino]propanoylamino]-3-methylbutanoic acid is sourced from PubChem (CID 19954001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).