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

C22H34N4O6 — CID 18299554

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

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

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (PubChem CID 18299554) has the molecular formula C22H34N4O6 and a molecular weight of 450.54 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
PubChem CID18299554
Molecular FormulaC22H34N4O6
Molecular Weight450.54 g/mol
Exact Mass450.25
IUPAC Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid
SMILESCC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H34N4O6/c1-12(2)10-16(23)20(29)25-17(11-15-8-6-5-7-9-15)21(30)24-13(3)19(28)26-18(14(4)27)22(31)32/h5-9,12-14,16-18,27H,10-11,23H2,1-4H3,(H,24,30)(H,25,29)(H,26,28)(H,31,32)
InChIKeyZJUAVXVFPPBNDF-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-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic 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-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18298623
2-[[2-[2-[(2-amino-4-methylpentanoyl)amino]propanoylamino]-3-phenylpropanoyl]amino]-3-methylbutanoic acid
CID 22702729
3-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-4-[(1-carboxy-2-hydroxypropyl)amino]-4-oxobutanoic acid
CID 18299614
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoic acid
CID 18300608
(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-phenylpropanoic acid
CID 10306785
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-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]propanoic acid
CID 18298607
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]acetyl]amino]-3-hydroxybutanoic acid
CID 18299693
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-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-3-hydroxybutanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
CID 18299875
2-[[2-[2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]propanoylamino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 19950231
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18252765

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid (CID 18299554) is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is CC(C)CC(N)C(=O)NC(Cc1ccccc1)C(=O)NC(C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
The InChIKey is ZJUAVXVFPPBNDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N4O6/c1-12(2)10-16(23)20(29)25-17(11-15-8-6-5-7-9-15)21(30)24-13(3)19(28)26-18(14(4)27)22(31)32/h5-9,12-14,16-18,27H,10-11,23H2,1-4H3,(H,24,30)(H,25,29)(H,26,28)(H,31,32).
What are the key properties of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid?
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic 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-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]propanoylamino]-3-hydroxybutanoic acid is sourced from PubChem (CID 18299554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).