methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate

C8H15NO3S — CID 112617288

IUPACmethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)CSC
InChIInChI=1S/C8H15NO3S/c1-6(5-13-3)4-9-7(10)8(11)12-2/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyUEOOHEYHPIUFFL-UHFFFAOYSA-N
MW205.28 g/mol
LogP0.27
Rot. Bonds4

About methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate

methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate (PubChem CID 112617288) has the molecular formula C8H15NO3S and a molecular weight of 205.28 g/mol. Its IUPAC name is methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
PubChem CID112617288
Molecular FormulaC8H15NO3S
Molecular Weight205.28 g/mol
Exact Mass205.08
IUPAC Namemethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
SMILESCOC(=O)C(=O)NCC(C)CSC
InChIInChI=1S/C8H15NO3S/c1-6(5-13-3)4-9-7(10)8(11)12-2/h6H,4-5H2,1-3H3,(H,9,10)
InChIKeyUEOOHEYHPIUFFL-UHFFFAOYSA-N
XLogP0.27
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.28
LogP ≤ 50.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Methyl 2-[(2-methoxy-2-oxoacetyl)amino]-4-methylsulfanylbutanoate
CID 44322884
methyl (2R)-3-methylsulfanyl-2-(propanoylamino)propanoate
CID 145981367
Methyl 2-[(2-propan-2-ylsulfanylacetyl)amino]acetate
CID 2802548
Methyl 2-[(2-butylsulfanyl-2-methylpropanoyl)amino]acetate
CID 19981703
Methyl 2-(2,2-dimethylpropanoylamino)-3-methylsulfanylpropanoate
CID 20673314
Methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate
CID 22954045
methyl (2S)-2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate
CID 59041047
2-Butylthio-2-methylpropionylglycine methyl ester
CID 86745270
Methyl 3-[3-[(2-methoxy-2-oxoethyl)amino]-3-oxopropyl]sulfanylpropanoate
CID 130272723
methyl 2-[[(2S)-2-methyl-4-methylsulfanylbutanoyl]amino]acetate
CID 134318036
N-(3-tert-butylsulfanylpropyl)-2-methoxyacetamide
CID 151012070
Methyl 2-[3-(2-amino-2-oxoethyl)sulfanylpropanoylamino]acetate
CID 37952232

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate?
The IUPAC name of methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate (CID 112617288) is methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate is COC(=O)C(=O)NCC(C)CSC.
What is the InChIKey of methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate?
The InChIKey is UEOOHEYHPIUFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO3S/c1-6(5-13-3)4-9-7(10)8(11)12-2/h6H,4-5H2,1-3H3,(H,9,10).
What are the key properties of methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate?
methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate has a molecular weight of 205.28 g/mol, XLogP of 0.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate is sourced from PubChem (CID 112617288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).