methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate

C14H19NO3S — CID 134878272

IUPACmethyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)(NC(C)=O)SC
InChIInChI=1S/C14H19NO3S/c1-11(16)15-14(19-3,13(17)18-2)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyMAARBCILUACPRA-UHFFFAOYSA-N
MW281.38 g/mol
LogP1.99
Rot. Bonds6

About methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate

methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate (PubChem CID 134878272) has the molecular formula C14H19NO3S and a molecular weight of 281.38 g/mol. Its IUPAC name is methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate.

Molecular Properties

Compound Namemethyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate
PubChem CID134878272
Molecular FormulaC14H19NO3S
Molecular Weight281.38 g/mol
Exact Mass281.11
IUPAC Namemethyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate
SMILESCOC(=O)C(CCc1ccccc1)(NC(C)=O)SC
InChIInChI=1S/C14H19NO3S/c1-11(16)15-14(19-3,13(17)18-2)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,15,16)
InChIKeyMAARBCILUACPRA-UHFFFAOYSA-N
XLogP1.99
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate?
The IUPAC name of methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate (CID 134878272) is methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate.
What is the SMILES notation for methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate?
The canonical SMILES for methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate is COC(=O)C(CCc1ccccc1)(NC(C)=O)SC.
What is the InChIKey of methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate?
The InChIKey is MAARBCILUACPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO3S/c1-11(16)15-14(19-3,13(17)18-2)10-9-12-7-5-4-6-8-12/h4-8H,9-10H2,1-3H3,(H,15,16).
What are the key properties of methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate?
methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate has a molecular weight of 281.38 g/mol, XLogP of 1.99, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-acetamido-2-methylsulfanyl-4-phenylbutanoate is sourced from PubChem (CID 134878272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).