4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid

C13H26N2O3S — CID 112662782

IUPAC4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
SMILESCCC(CSC)N(C)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3S/c1-6-10(9-19-5)15(4)12(18)14-13(2,3)8-7-11(16)17/h10H,6-9H2,1-5H3,(H,14,18)(H,16,17)
InChIKeyPNZIYOWCRCWRRJ-UHFFFAOYSA-N
MW290.43 g/mol
LogP2.41
Rot. Bonds8

About 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid

4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid (PubChem CID 112662782) has the molecular formula C13H26N2O3S and a molecular weight of 290.43 g/mol. Its IUPAC name is 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid.

Molecular Properties

Compound Name4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
PubChem CID112662782
Molecular FormulaC13H26N2O3S
Molecular Weight290.43 g/mol
Exact Mass290.17
IUPAC Name4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
SMILESCCC(CSC)N(C)C(=O)NC(C)(C)CCC(=O)O
InChIInChI=1S/C13H26N2O3S/c1-6-10(9-19-5)15(4)12(18)14-13(2,3)8-7-11(16)17/h10H,6-9H2,1-5H3,(H,14,18)(H,16,17)
InChIKeyPNZIYOWCRCWRRJ-UHFFFAOYSA-N
XLogP2.41
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.43
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid with MolForge

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Related Compounds

(S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureido)-4-methylpentanoic acid
CID 46227580
4-Methyl-4-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 114188117
(4R)-4-(3-sulfanylpropylcarbamoylamino)pentanoic acid
CID 58433872
4-(3-Sulfanylpropylcarbamoylamino)pentanoic acid
CID 76784991
4-[[(2R)-1-methylsulfanylpropan-2-yl]carbamoylamino]butanoic acid
CID 156102571
4-[[3-(Dimethylamino)propyl-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 55228127
2-Methyl-2-[[methyl(thiolan-3-yl)carbamoyl]amino]pentanoic acid
CID 61199871
4-[[2-(Carbamoylamino)-4-methylsulfanylbutanoyl]amino]-4-methylpentanoic acid
CID 62041787
4-Methyl-4-(propan-2-ylcarbamoylamino)pentanoic acid
CID 62043519
4-[[(1,1-Dioxothiolan-3-yl)-methylcarbamoyl]amino]-4-methylpentanoic acid
CID 62047616
4-Methyl-4-[(1-oxo-1,4-thiazinane-4-carbonyl)amino]pentanoic acid
CID 62047626
4-[[Butyl(methyl)carbamoyl]amino]-4-methylpentanoic acid
CID 62047970

Frequently Asked Questions

What is the IUPAC name of 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid?
The IUPAC name of 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid (CID 112662782) is 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid.
What is the SMILES notation for 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid?
The canonical SMILES for 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid is CCC(CSC)N(C)C(=O)NC(C)(C)CCC(=O)O.
What is the InChIKey of 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid?
The InChIKey is PNZIYOWCRCWRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3S/c1-6-10(9-19-5)15(4)12(18)14-13(2,3)8-7-11(16)17/h10H,6-9H2,1-5H3,(H,14,18)(H,16,17).
What are the key properties of 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid?
4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid has a molecular weight of 290.43 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid is sourced from PubChem (CID 112662782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).