2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

C22H34N4O7 — CID 18749110

IUPAC2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)CC(NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H34N4O7/c1-11(2)9-16(25-21(31)18(23)13(4)27)20(30)24-12(3)19(29)26-17(22(32)33)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,25,31)(H,26,29)(H,32,33)
InChIKeyZKORDTOJFPOFIY-UHFFFAOYSA-N
MW466.54 g/mol
LogP-0.75
Rot. Bonds12

About 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid

2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 18749110) has the molecular formula C22H34N4O7 and a molecular weight of 466.54 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
PubChem CID18749110
Molecular FormulaC22H34N4O7
Molecular Weight466.54 g/mol
Exact Mass466.24
IUPAC Name2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
SMILESCC(C)CC(NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
InChIInChI=1S/C22H34N4O7/c1-11(2)9-16(25-21(31)18(23)13(4)27)20(30)24-12(3)19(29)26-17(22(32)33)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,25,31)(H,26,29)(H,32,33)
InChIKeyZKORDTOJFPOFIY-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

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Related Compounds

2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18745456
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 19941326
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
CID 19941566
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 45107549
(2S)-2-[[2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]acetyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 71417658
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]-3-hydroxypropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-methylpentanoic acid
CID 10009788
5-amino-2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-5-oxopentanoic acid
CID 18749456
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18749905
4-amino-5-[[1-[[1-[[1-carboxy-2-(4-hydroxyphenyl)ethyl]amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18266443
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid
CID 18300353
2-[[6-amino-2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
CID 19941486
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 19941446

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid (CID 18749110) is 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)CC(NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
The InChIKey is ZKORDTOJFPOFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O7/c1-11(2)9-16(25-21(31)18(23)13(4)27)20(30)24-12(3)19(29)26-17(22(32)33)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,25,31)(H,26,29)(H,32,33).
What are the key properties of 2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid?
2-[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic 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-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 18749110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).