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

C12H24N2O3S — CID 112662769

IUPAC2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
SMILESCCC(CSC)N(C)C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-10(8-18-4)14(3)12(17)13-7-6-9(2)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyVROGPCIOGGSSDF-UHFFFAOYSA-N
MW276.40 g/mol
LogP1.88
Rot. Bonds8

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

2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid (PubChem CID 112662769) has the molecular formula C12H24N2O3S and a molecular weight of 276.40 g/mol. Its IUPAC name is 2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
PubChem CID112662769
Molecular FormulaC12H24N2O3S
Molecular Weight276.40 g/mol
Exact Mass276.15
IUPAC Name2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
SMILESCCC(CSC)N(C)C(=O)NCCC(C)C(=O)O
InChIInChI=1S/C12H24N2O3S/c1-5-10(8-18-4)14(3)12(17)13-7-6-9(2)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16)
InChIKeyVROGPCIOGGSSDF-UHFFFAOYSA-N
XLogP1.88
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid
CID 115986558
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
4-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662763
(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 103955219
5-[[butan-2-yl(methyl)carbamoyl]amino]-2-methylpentanoic acid
CID 104686220
(2S)-3-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 103955226
2-methyl-2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662753
(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 103955225
2-methyl-5-[[methyl(pentan-2-yl)carbamoyl]amino]pentanoic acid
CID 104686265
1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopropane-1-carboxylic acid
CID 112662741
2-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 112662748

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid (CID 112662769) is 2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid is CCC(CSC)N(C)C(=O)NCCC(C)C(=O)O.
What is the InChIKey of 2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid?
The InChIKey is VROGPCIOGGSSDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H24N2O3S/c1-5-10(8-18-4)14(3)12(17)13-7-6-9(2)11(15)16/h9-10H,5-8H2,1-4H3,(H,13,17)(H,15,16).
What are the key properties of 2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid?
2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid has a molecular weight of 276.40 g/mol, XLogP of 1.88, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 112662769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).