2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid

C20H38N4O5S — CID 18299150

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

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

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid (PubChem CID 18299150) 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-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
PubChem CID18299150
Molecular FormulaC20H38N4O5S
Molecular Weight446.61 g/mol
Exact Mass446.26
IUPAC Name2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid
SMILESCSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O
InChIInChI=1S/C20H38N4O5S/c1-11(2)9-14(21)18(26)23-15(7-8-30-6)19(27)22-13(5)17(25)24-16(20(28)29)10-12(3)4/h11-16H,7-10,21H2,1-6H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29)
InChIKeyGKAPZFWLVOSTAT-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-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid with MolForge

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Related Compounds

2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22706428
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
CID 18299348
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-methyl-1-oxopentan-2-yl]amino]-4-oxobutanoic acid
CID 18250509
2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-hydroxypropanoyl]amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18300582
2-[2-[[5-amino-2-[(2-amino-4-methylpentanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylsulfanylbutanoic acid
CID 22704841
2-[[2-[2-(2,6-diaminohexanoylamino)propanoylamino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18302572
2-[[2-[2-[(2-amino-4-methylsulfanylbutanoyl)amino]propanoylamino]-3-carboxypropanoyl]amino]-4-methylpentanoic acid
CID 18310310
2-[[4-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-oxobutanoyl]amino]-4-methylpentanoic acid
CID 18299190
(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
2-[[2-[(2,4-diamino-4-oxobutanoyl)amino]-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 18219215
2-[2-[[5-amino-2-[(2-amino-4-methylsulfanylbutanoyl)amino]-5-oxopentanoyl]amino]propanoylamino]-4-methylpentanoic acid
CID 18312647

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The IUPAC name of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid (CID 18299150) is 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid.
What is the SMILES notation for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The canonical SMILES for 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid is CSCCC(NC(=O)C(N)CC(C)C)C(=O)NC(C)C(=O)NC(CC(C)C)C(=O)O.
What is the InChIKey of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
The InChIKey is GKAPZFWLVOSTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38N4O5S/c1-11(2)9-14(21)18(26)23-15(7-8-30-6)19(27)22-13(5)17(25)24-16(20(28)29)10-12(3)4/h11-16H,7-10,21H2,1-6H3,(H,22,27)(H,23,26)(H,24,25)(H,28,29).
What are the key properties of 2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid?
2-[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic 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-methylsulfanylbutanoyl]amino]propanoylamino]-4-methylpentanoic acid is sourced from PubChem (CID 18299150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).