4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid

C12H24N2O4S — CID 113493644

IUPAC4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)NC(C)CCS(C)=O
InChIInChI=1S/C12H24N2O4S/c1-9(4-5-11(15)16)8-13-12(17)14-10(2)6-7-19(3)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyGIMLMJFBLCQASY-UHFFFAOYSA-N
MW292.40 g/mol
LogP0.94
Rot. Bonds9

About 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid

4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid (PubChem CID 113493644) has the molecular formula C12H24N2O4S and a molecular weight of 292.40 g/mol. Its IUPAC name is 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid.

Molecular Properties

Compound Name4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid
PubChem CID113493644
Molecular FormulaC12H24N2O4S
Molecular Weight292.40 g/mol
Exact Mass292.15
IUPAC Name4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid
SMILESCC(CCC(=O)O)CNC(=O)NC(C)CCS(C)=O
InChIInChI=1S/C12H24N2O4S/c1-9(4-5-11(15)16)8-13-12(17)14-10(2)6-7-19(3)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17)
InChIKeyGIMLMJFBLCQASY-UHFFFAOYSA-N
XLogP0.94
TPSA95.50 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(S)-2-(3-((S)-1-Carboxy-3-(methylthio)propyl)ureido)-4-methylpentanoic acid
CID 46227580
4-Methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 106431579
2-Methyl-5-[2-(trifluoromethylsulfanyl)ethylcarbamoylamino]pentanoic acid
CID 114188092
1-(2-Methylsulfonylethylcarbamoyl)piperidine-3-carboxylic acid
CID 54935229
(2S)-4-methyl-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 61205198
4-Methyl-2-(2-methylsulfonylethylcarbamoylamino)pentanoic acid
CID 61206127
4-Methyl-2-(3-methylsulfonylpropylcarbamoylamino)pentanoic acid
CID 61806974
(2R)-4-methyl-2-(3-methylsulfonylpropylcarbamoylamino)pentanoic acid
CID 61806976
3-Methyl-2-(3-methylsulfonylpropylcarbamoylamino)pentanoic acid
CID 61807323
(2S,3S)-3-methyl-2-(3-methylsulfonylpropylcarbamoylamino)pentanoic acid
CID 61808370
1-(3-Methylsulfonylpropylcarbamoyl)piperidine-3-carboxylic acid
CID 61808540
(2S)-3-methyl-2-(3-methylsulfonylpropylcarbamoylamino)pentanoic acid
CID 61809237

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid?
The IUPAC name of 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid (CID 113493644) is 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid.
What is the SMILES notation for 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid?
The canonical SMILES for 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid is CC(CCC(=O)O)CNC(=O)NC(C)CCS(C)=O.
What is the InChIKey of 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid?
The InChIKey is GIMLMJFBLCQASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O4S/c1-9(4-5-11(15)16)8-13-12(17)14-10(2)6-7-19(3)18/h9-10H,4-8H2,1-3H3,(H,15,16)(H2,13,14,17).
What are the key properties of 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid?
4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid has a molecular weight of 292.40 g/mol, XLogP of 0.94, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-(4-methylsulfinylbutan-2-ylcarbamoylamino)pentanoic acid is sourced from PubChem (CID 113493644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).