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

C21H40N4O6S — CID 18300944

IUPAC2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(=O)O
InChIInChI=1S/C21H40N4O6S/c1-11(2)9-14(22)18(27)25-17(13(5)26)20(29)24-16(10-12(3)4)19(28)23-15(21(30)31)7-8-32-6/h11-17,26H,7-10,22H2,1-6H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31)
InChIKeyGFKXWZBSEFNBJL-UHFFFAOYSA-N
MW476.64 g/mol
LogP0.08
Rot. Bonds15

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

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 18300944) has the molecular formula C21H40N4O6S and a molecular weight of 476.64 g/mol. Its IUPAC name is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID18300944
Molecular FormulaC21H40N4O6S
Molecular Weight476.64 g/mol
Exact Mass476.27
IUPAC Name2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(=O)O
InChIInChI=1S/C21H40N4O6S/c1-11(2)9-14(22)18(27)25-17(13(5)26)20(29)24-16(10-12(3)4)19(28)23-15(21(30)31)7-8-32-6/h11-17,26H,7-10,22H2,1-6H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31)
InChIKeyGFKXWZBSEFNBJL-UHFFFAOYSA-N
XLogP0.08
TPSA170.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 50.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300664
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-5-oxopentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300864
6-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoyl]amino]hexanoic acid
CID 18299469
2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-hydroxybutanoic acid
CID 18222200
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-hydroxypropanoic acid
CID 19997855
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456561
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
3-amino-4-[[3-carboxy-1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-3-hydroxy-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18248033
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22706428
2-[[2-[[2-[(2-amino-4-methylsulfanylbutanoyl)amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-hydroxybutanoic acid
CID 19997737
2-[[2-[[2-[(2-amino-4-carboxybutanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 22699225
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]propanoyl]amino]-4-carboxybutanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-methylpentanoic acid
CID 10235111

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid (CID 18300944) is 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(CC(C)C)NC(=O)C(NC(=O)C(N)CC(C)C)C(C)O)C(=O)O.
What is the InChIKey of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is GFKXWZBSEFNBJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H40N4O6S/c1-11(2)9-14(22)18(27)25-17(13(5)26)20(29)24-16(10-12(3)4)19(28)23-15(21(30)31)7-8-32-6/h11-17,26H,7-10,22H2,1-6H3,(H,23,28)(H,24,29)(H,25,27)(H,30,31).
What are the key properties of 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid?
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 476.64 g/mol, XLogP of 0.08, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 18300944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).