methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate

C10H19NO3S — CID 22954045

IUPACmethyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)C(C)C
InChIInChI=1S/C10H19NO3S/c1-7(2)9(12)11-8(5-6-15-4)10(13)14-3/h7-8H,5-6H2,1-4H3,(H,11,12)
InChIKeyMSMRUGGKIMBLIM-UHFFFAOYSA-N
MW233.33 g/mol
LogP1.05
Rot. Bonds6

About methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate

methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate (PubChem CID 22954045) has the molecular formula C10H19NO3S and a molecular weight of 233.33 g/mol. Its IUPAC name is methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate
PubChem CID22954045
Molecular FormulaC10H19NO3S
Molecular Weight233.33 g/mol
Exact Mass233.11
IUPAC Namemethyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate
SMILESCOC(=O)C(CCSC)NC(=O)C(C)C
InChIInChI=1S/C10H19NO3S/c1-7(2)9(12)11-8(5-6-15-4)10(13)14-3/h7-8H,5-6H2,1-4H3,(H,11,12)
InChIKeyMSMRUGGKIMBLIM-UHFFFAOYSA-N
XLogP1.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.33
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N,S-Diacetyl-L-cysteine methyl ester
CID 88148
Zinc acetylmethionate
CID 24847734
methyl (2S)-2-acetamido-4-(methylsulfanyl)butanoate
CID 7010507
Cobalt acetylmethionate
CID 56641298
Magnesium acetylmethionate
CID 71587404
Manganese acetylmethionate
CID 71587405
Copper acetylmethionate
CID 87120525
Methyl 6,6-dimethyl-5-oxo-3-thiomorpholinecarboxylate
CID 3756124
CID 6993038
CID 6993038
methyl (2S)-2-formamido-4-(methylsulfanyl)butanoate
CID 49858229
Methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
CID 3128470
2-(2-Amino-acetylamino)-4-methylsulfanyl-butyric acid ethyl ester hydrochloride
CID 6603394

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate (CID 22954045) is methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate is COC(=O)C(CCSC)NC(=O)C(C)C.
What is the InChIKey of methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate?
The InChIKey is MSMRUGGKIMBLIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO3S/c1-7(2)9(12)11-8(5-6-15-4)10(13)14-3/h7-8H,5-6H2,1-4H3,(H,11,12).
What are the key properties of methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate?
methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate has a molecular weight of 233.33 g/mol, XLogP of 1.05, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-methylpropanoylamino)-4-methylsulfanylbutanoate is sourced from PubChem (CID 22954045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).