3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid

C11H22N2O3S — CID 112662758

IUPAC3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
SMILESCCC(CSC)N(C)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-5-9(8-17-4)13(3)11(16)12(2)7-6-10(14)15/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyHIOKKHWKZBIYFI-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.59
Rot. Bonds7

About 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid

3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid (PubChem CID 112662758) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
PubChem CID112662758
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
SMILESCCC(CSC)N(C)C(=O)N(C)CCC(=O)O
InChIInChI=1S/C11H22N2O3S/c1-5-9(8-17-4)13(3)11(16)12(2)7-6-10(14)15/h9H,5-8H2,1-4H3,(H,14,15)
InChIKeyHIOKKHWKZBIYFI-UHFFFAOYSA-N
XLogP1.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1,1-diethyl-3-methyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115897760
2-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 112662748
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
CID 112663253
4-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 112662782
methyl N-methyl-N-(1-methylsulfanylbutan-2-yl)carbamate
CID 115898188
4-ethyl-6-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]hexanoic acid
CID 115986558
3-[methyl(pentan-3-yl)amino]propanoic acid
CID 43571317
2-[ethyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-2-methylpropanoic acid
CID 112662766
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
1-ethyl-1,3-dimethyl-3-pentan-3-ylurea
CID 116654334
3-[dipropylcarbamoyl(methyl)amino]propanoic acid
CID 61183046
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783

Frequently Asked Questions

What is the IUPAC name of 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid?
The IUPAC name of 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid (CID 112662758) is 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid.
What is the SMILES notation for 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid?
The canonical SMILES for 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid is CCC(CSC)N(C)C(=O)N(C)CCC(=O)O.
What is the InChIKey of 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid?
The InChIKey is HIOKKHWKZBIYFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-5-9(8-17-4)13(3)11(16)12(2)7-6-10(14)15/h9H,5-8H2,1-4H3,(H,14,15).
What are the key properties of 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid?
3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.59, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid is sourced from PubChem (CID 112662758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).