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

C8H15NO3S — CID 112663253

IUPAC2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
SMILESCCC(CSC)N(C)C(=O)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-4-6(5-13-3)9(2)7(10)8(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyYCHZSKMNYASURU-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.67
Rot. Bonds4

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

2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid (PubChem CID 112663253) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
PubChem CID112663253
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Name2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid
SMILESCCC(CSC)N(C)C(=O)C(=O)O
InChIInChI=1S/C8H15NO3S/c1-4-6(5-13-3)9(2)7(10)8(11)12/h6H,4-5H2,1-3H3,(H,11,12)
InChIKeyYCHZSKMNYASURU-UHFFFAOYSA-N
XLogP0.67
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,1-diethyl-3-methyl-3-(1-methylsulfanylbutan-2-yl)urea
CID 115897760
methyl N-methyl-N-(1-methylsulfanylbutan-2-yl)carbamate
CID 115898188
2-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 112662748
2,3-dimethyl-4-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]-4-oxobut-2-enoic acid
CID 103955095
2-[[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]butanoic acid
CID 112662742
3-[methyl-[methyl(1-methylsulfanylbutan-2-yl)carbamoyl]amino]propanoic acid
CID 112662758
N-methyl-N-(1-methylsulfanylbutan-2-yl)cyclopropanecarboxamide
CID 112551625
2-methoxy-N-methyl-N-[(2S)-1-methylsulfanylbutan-2-yl]acetamide
CID 97109049
N-(2-amino-2-sulfanylideneethyl)-N'-methyl-N'-(1-methylsulfanylbutan-2-yl)oxamide
CID 112659642
2-[methyl(1-methylsulfanylbutan-2-yl)amino]propanoic acid
CID 112551537
2-cyano-N-methyl-N-(1-methylsulfanylbutan-2-yl)acetamide
CID 112659461
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)butanamide
CID 112659204

Frequently Asked Questions

What is the IUPAC name of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid?
The IUPAC name of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid (CID 112663253) is 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid.
What is the SMILES notation for 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid?
The canonical SMILES for 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid is CCC(CSC)N(C)C(=O)C(=O)O.
What is the InChIKey of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid?
The InChIKey is YCHZSKMNYASURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-4-6(5-13-3)9(2)7(10)8(11)12/h6H,4-5H2,1-3H3,(H,11,12).
What are the key properties of 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid?
2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid has a molecular weight of 205.28 g/mol, XLogP of 0.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl(1-methylsulfanylbutan-2-yl)amino]-2-oxoacetic acid is sourced from PubChem (CID 112663253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).