2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid

C20H38N4O5S — CID 22706428

IUPAC2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C20H38N4O5S/c1-11(2)9-14(21)18(26)24-16(10-12(3)4)19(27)22-13(5)17(25)23-15(20(28)29)7-8-30-6/h11-16H,7-10,21H2,1-6H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)
InChIKeyZCIHULIZMSAAKO-UHFFFAOYSA-N
MW446.61 g/mol
LogP0.72
Rot. Bonds14

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

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (PubChem CID 22706428) has the molecular formula C20H38N4O5S and a molecular weight of 446.61 g/mol. Its IUPAC name is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
PubChem CID22706428
Molecular FormulaC20H38N4O5S
Molecular Weight446.61 g/mol
Exact Mass446.26
IUPAC Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
SMILESCSCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)C(=O)O
InChIInChI=1S/C20H38N4O5S/c1-11(2)9-14(21)18(26)24-16(10-12(3)4)19(27)22-13(5)17(25)23-15(20(28)29)7-8-30-6/h11-16H,7-10,21H2,1-6H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29)
InChIKeyZCIHULIZMSAAKO-UHFFFAOYSA-N
XLogP0.72
TPSA150.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.61
LogP ≤ 50.72
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250509
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18299150
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
(2S)-2-[[(2S)-2-[[(2S)-2-amino-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 145456990
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22704841
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoic acid
CID 18299378
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 18251302
3-[(2-amino-4-methylpentanoyl)amino]-4-[[3-carboxy-1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 22703715
3-amino-4-[[1-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-oxobutanoic acid
CID 18246519
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoic acid
CID 18300944
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2,4-diamino-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
CID 11505860
3-amino-4-[[1-[[1-(1-carboxyethylamino)-4-methylsulfanyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250734

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid (CID 22706428) is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is CSCCC(NC(=O)C(C)NC(=O)C(CC(C)C)NC(=O)C(N)CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
The InChIKey is ZCIHULIZMSAAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O5S/c1-11(2)9-14(21)18(26)24-16(10-12(3)4)19(27)22-13(5)17(25)23-15(20(28)29)7-8-30-6/h11-16H,7-10,21H2,1-6H3,(H,22,27)(H,23,25)(H,24,26)(H,28,29).
What are the key properties of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid?
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid has a molecular weight of 446.61 g/mol, XLogP of 0.72, 14 rotatable bonds, 5 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]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 22706428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).