methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate

C14H25NO4S — CID 531539

IUPACmethyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(=O)C(C)(C)C)NC(=O)C(C)(C)C
InChIInChI=1S/C14H25NO4S/c1-13(2,3)11(17)15-9(10(16)19-7)8-20-12(18)14(4,5)6/h9H,8H2,1-7H3,(H,15,17)
InChIKeyHZRYTLGAZBMHFD-UHFFFAOYSA-N
MW303.42 g/mol
LogP2.00
Rot. Bonds4

About methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate

methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate (PubChem CID 531539) has the molecular formula C14H25NO4S and a molecular weight of 303.42 g/mol. Its IUPAC name is methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate.

Molecular Properties

Compound Namemethyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate
PubChem CID531539
Molecular FormulaC14H25NO4S
Molecular Weight303.42 g/mol
Exact Mass303.15
IUPAC Namemethyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate
SMILESCOC(=O)C(CSC(=O)C(C)(C)C)NC(=O)C(C)(C)C
InChIInChI=1S/C14H25NO4S/c1-13(2,3)11(17)15-9(10(16)19-7)8-20-12(18)14(4,5)6/h9H,8H2,1-7H3,(H,15,17)
InChIKeyHZRYTLGAZBMHFD-UHFFFAOYSA-N
XLogP2.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate?
The IUPAC name of methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate (CID 531539) is methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate.
What is the SMILES notation for methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate?
The canonical SMILES for methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate is COC(=O)C(CSC(=O)C(C)(C)C)NC(=O)C(C)(C)C.
What is the InChIKey of methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate?
The InChIKey is HZRYTLGAZBMHFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4S/c1-13(2,3)11(17)15-9(10(16)19-7)8-20-12(18)14(4,5)6/h9H,8H2,1-7H3,(H,15,17).
What are the key properties of methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate?
methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate has a molecular weight of 303.42 g/mol, XLogP of 2.00, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,2-dimethylpropanoylamino)-3-(2,2-dimethylpropanoylsulfanyl)propanoate is sourced from PubChem (CID 531539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).