methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate

C13H19NO2S — CID 21019790

IUPACmethyl 2-amino-2-benzyl-4-methylsulfanylbutanoate
SMILESCOC(=O)C(N)(CCSC)Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-16-12(15)13(14,8-9-17-2)10-11-6-4-3-5-7-11/h3-7H,8-10,14H2,1-2H3
InChIKeyYYXXATBSSVNBFY-UHFFFAOYSA-N
MW253.37 g/mol
LogP1.85
Rot. Bonds6

About methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate

methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate (PubChem CID 21019790) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-benzyl-4-methylsulfanylbutanoate
PubChem CID21019790
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Namemethyl 2-amino-2-benzyl-4-methylsulfanylbutanoate
SMILESCOC(=O)C(N)(CCSC)Cc1ccccc1
InChIInChI=1S/C13H19NO2S/c1-16-12(15)13(14,8-9-17-2)10-11-6-4-3-5-7-11/h3-7H,8-10,14H2,1-2H3
InChIKeyYYXXATBSSVNBFY-UHFFFAOYSA-N
XLogP1.85
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate (CID 21019790) is methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate is COC(=O)C(N)(CCSC)Cc1ccccc1.
What is the InChIKey of methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate?
The InChIKey is YYXXATBSSVNBFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-16-12(15)13(14,8-9-17-2)10-11-6-4-3-5-7-11/h3-7H,8-10,14H2,1-2H3.
What are the key properties of methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate?
methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate has a molecular weight of 253.37 g/mol, XLogP of 1.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-benzyl-4-methylsulfanylbutanoate is sourced from PubChem (CID 21019790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).