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

C22H34N4O6 — CID 18750487

IUPAC2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C22H34N4O6/c1-12(2)10-16(19(28)24-13(3)22(31)32)25-20(29)17(11-15-8-6-5-7-9-15)26-21(30)18(23)14(4)27/h5-9,12-14,16-18,27H,10-11,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)
InChIKeyWEJZIFNNYXSPRW-UHFFFAOYSA-N
MW450.54 g/mol
LogP-0.46
Rot. Bonds12

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

2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (PubChem CID 18750487) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
PubChem CID18750487
Molecular FormulaC22H34N4O6
Molecular Weight450.54 g/mol
Exact Mass450.25
IUPAC Name2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
SMILESCC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)O
InChIInChI=1S/C22H34N4O6/c1-12(2)10-16(19(28)24-13(3)22(31)32)25-20(29)17(11-15-8-6-5-7-9-15)26-21(30)18(23)14(4)27/h5-9,12-14,16-18,27H,10-11,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32)
InChIKeyWEJZIFNNYXSPRW-UHFFFAOYSA-N
XLogP-0.46
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.54
LogP ≤ 5-0.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-sulfanylpropanoyl]amino]propanoic acid
CID 18421225
2-[[5-amino-2-[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]propanoylamino]-5-oxopentanoyl]amino]propanoic acid
CID 19364812
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
4-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-5-(1-carboxyethylamino)-5-oxopentanoic acid
CID 18750387
3-[(2-amino-3-hydroxybutanoyl)amino]-4-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18746506
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxypropanoic acid
CID 10033634
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18750147
(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
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoic acid
CID 19941865
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoic acid
CID 175809677
2-[[2-[2-[(2-amino-3-hydroxybutanoyl)amino]propanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoic acid
CID 18745456
4-[(2-amino-3-hydroxybutanoyl)amino]-5-[[1-[(1-carboxy-2-phenylethyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-5-oxopentanoic acid
CID 18747305

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid (CID 18750487) is 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is CC(C)CC(NC(=O)C(Cc1ccccc1)NC(=O)C(N)C(C)O)C(=O)NC(C)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
The InChIKey is WEJZIFNNYXSPRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6/c1-12(2)10-16(19(28)24-13(3)22(31)32)25-20(29)17(11-15-8-6-5-7-9-15)26-21(30)18(23)14(4)27/h5-9,12-14,16-18,27H,10-11,23H2,1-4H3,(H,24,28)(H,25,29)(H,26,30)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid?
2-[[2-[[2-[(2-amino-3-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid has a molecular weight of 450.54 g/mol, XLogP of -0.46, 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-hydroxybutanoyl)amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]propanoic acid is sourced from PubChem (CID 18750487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).