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

C11H22N2O3S — CID 112662742

IUPAC2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
SMILESCCC(NC(=O)N(C)C(CC)CSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-5-8(7-17-4)13(3)11(16)12-9(6-2)10(14)15/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyCQGJVNLHGSZKLU-UHFFFAOYSA-N
MW262.37 g/mol
LogP1.63
Rot. Bonds7

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

2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid (PubChem CID 112662742) has the molecular formula C11H22N2O3S and a molecular weight of 262.37 g/mol. Its IUPAC name is 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid.

Molecular Properties

Compound Name2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
PubChem CID112662742
Molecular FormulaC11H22N2O3S
Molecular Weight262.37 g/mol
Exact Mass262.14
IUPAC Name2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
SMILESCCC(NC(=O)N(C)C(CC)CSC)C(=O)O
InChIInChI=1S/C11H22N2O3S/c1-5-8(7-17-4)13(3)11(16)12-9(6-2)10(14)15/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15)
InChIKeyCQGJVNLHGSZKLU-UHFFFAOYSA-N
XLogP1.63
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.37
LogP ≤ 51.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

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Related Compounds

(2S)-3-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 103955226
(2S)-4-methyl-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]pentanoic acid
CID 103955219
4-hydroxy-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662763
(2S)-5-amino-2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 103955225
2-[[methyl(pentan-3-yl)carbamoyl]amino]-4-methylsulfanylbutanoic acid
CID 61202519
2-methyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662769
2-[[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]methyl]butanoic acid
CID 112662783
(2R)-5-amino-2-[[methyl(pentan-3-yl)carbamoyl]amino]-5-oxopentanoic acid
CID 107830593
4-hydroxy-2-[[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]amino]butanoic acid
CID 112662882
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
CID 112663253
1-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]cyclopropane-1-carboxylic acid
CID 112662741
2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 103955095

Frequently Asked Questions

What is the IUPAC name of 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid?
The IUPAC name of 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid (CID 112662742) is 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid.
What is the SMILES notation for 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid?
The canonical SMILES for 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid is CCC(NC(=O)N(C)C(CC)CSC)C(=O)O.
What is the InChIKey of 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid?
The InChIKey is CQGJVNLHGSZKLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H22N2O3S/c1-5-8(7-17-4)13(3)11(16)12-9(6-2)10(14)15/h8-9H,5-7H2,1-4H3,(H,12,16)(H,14,15).
What are the key properties of 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid?
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid has a molecular weight of 262.37 g/mol, XLogP of 1.63, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid is sourced from PubChem (CID 112662742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).