methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate

C10H18N2O4S — CID 3128470

IUPACmethyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
SMILESCOC(=O)CNC(=O)C(CCSC)NC(C)=O
InChIInChI=1S/C10H18N2O4S/c1-7(13)12-8(4-5-17-3)10(15)11-6-9(14)16-2/h8H,4-6H2,1-3H3,(H,11,15)(H,12,13)
InChIKeyAZLAXWRZVKQBEA-UHFFFAOYSA-N
MW262.33 g/mol
LogP-0.47
Rot. Bonds7

About methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate

methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate (PubChem CID 3128470) has the molecular formula C10H18N2O4S and a molecular weight of 262.33 g/mol. Its IUPAC name is methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate.

Molecular Properties

Compound Namemethyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
PubChem CID3128470
Molecular FormulaC10H18N2O4S
Molecular Weight262.33 g/mol
Exact Mass262.10
IUPAC Namemethyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate
SMILESCOC(=O)CNC(=O)C(CCSC)NC(C)=O
InChIInChI=1S/C10H18N2O4S/c1-7(13)12-8(4-5-17-3)10(15)11-6-9(14)16-2/h8H,4-6H2,1-3H3,(H,11,15)(H,12,13)
InChIKeyAZLAXWRZVKQBEA-UHFFFAOYSA-N
XLogP-0.47
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.33
LogP ≤ 5-0.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate?
The IUPAC name of methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate (CID 3128470) is methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate.
What is the SMILES notation for methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate?
The canonical SMILES for methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate is COC(=O)CNC(=O)C(CCSC)NC(C)=O.
What is the InChIKey of methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate?
The InChIKey is AZLAXWRZVKQBEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O4S/c1-7(13)12-8(4-5-17-3)10(15)11-6-9(14)16-2/h8H,4-6H2,1-3H3,(H,11,15)(H,12,13).
What are the key properties of methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate?
methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate has a molecular weight of 262.33 g/mol, XLogP of -0.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-acetamido-4-methylsulfanylbutanoyl)amino]acetate is sourced from PubChem (CID 3128470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).