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

C22H42N4O6 — CID 22706235

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H42N4O6/c1-8-13(6)17(25-19(28)15(23)9-11(2)3)21(30)24-16(10-12(4)5)20(29)26-18(14(7)27)22(31)32/h11-18,27H,8-10,23H2,1-7H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyPVGGYTKBSCRKQD-UHFFFAOYSA-N
MW458.60 g/mol
LogP0.37
Rot. Bonds14

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 22706235) has the molecular formula C22H42N4O6 and a molecular weight of 458.60 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
PubChem CID22706235
Molecular FormulaC22H42N4O6
Molecular Weight458.60 g/mol
Exact Mass458.31
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
SMILESCCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O
InChIInChI=1S/C22H42N4O6/c1-8-13(6)17(25-19(28)15(23)9-11(2)3)21(30)24-16(10-12(4)5)20(29)26-18(14(7)27)22(31)32/h11-18,27H,8-10,23H2,1-7H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32)
InChIKeyPVGGYTKBSCRKQD-UHFFFAOYSA-N
XLogP0.37
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.60
LogP ≤ 50.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylpentanoic acid
CID 22706601
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoic acid
CID 22706335
3-[(2-amino-4-methylpentanoyl)amino]-4-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 22703839
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 18295597
(2S)-2-[[(2S,3S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
CID 73345957
2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]acetyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 59035378
3-amino-4-[[1-[[1-[(1-carboxy-2-hydroxypropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250830
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoic acid
CID 18298685
4-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoic acid
CID 22706221
2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylpentanoic acid
CID 18295729
3-amino-4-[[1-[[1-(1-carboxyethylamino)-3-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250675
(2S,3S)-2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoic acid
CID 61173670

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid (CID 22706235) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is CCC(C)C(NC(=O)C(N)CC(C)C)C(=O)NC(CC(C)C)C(=O)NC(C(=O)O)C(C)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
The InChIKey is PVGGYTKBSCRKQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H42N4O6/c1-8-13(6)17(25-19(28)15(23)9-11(2)3)21(30)24-16(10-12(4)5)20(29)26-18(14(7)27)22(31)32/h11-18,27H,8-10,23H2,1-7H3,(H,24,30)(H,25,28)(H,26,29)(H,31,32).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 458.60 g/mol, XLogP of 0.37, 14 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-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 22706235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).