[(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate

C13H23NO4S — CID 155401916

IUPAC[(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate
SMILESCC(C)C(=O)ON(C)C(=O)CC(C=O)SC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-9(2)12(17)18-14(6)11(16)7-10(8-15)19-13(3,4)5/h8-10H,7H2,1-6H3
InChIKeyRYDAYLYBRXHNAZ-UHFFFAOYSA-N
MW289.40 g/mol
LogP2.05
Rot. Bonds5

About [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate

[(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate (PubChem CID 155401916) has the molecular formula C13H23NO4S and a molecular weight of 289.40 g/mol. Its IUPAC name is [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate.

Molecular Properties

Compound Name[(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate
PubChem CID155401916
Molecular FormulaC13H23NO4S
Molecular Weight289.40 g/mol
Exact Mass289.13
IUPAC Name[(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate
SMILESCC(C)C(=O)ON(C)C(=O)CC(C=O)SC(C)(C)C
InChIInChI=1S/C13H23NO4S/c1-9(2)12(17)18-14(6)11(16)7-10(8-15)19-13(3,4)5/h8-10H,7H2,1-6H3
InChIKeyRYDAYLYBRXHNAZ-UHFFFAOYSA-N
XLogP2.05
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

dimethylamino 2-methylpropanoate;hydrochloride
CID 90220610
(2S)-2-tert-butylsulfanylpentanal
CID 11084379
2-tert-butylsulfanylpropanal
CID 11137307
ethane;3-ethylsulfanyl-N-methyl-4-oxo-N-propan-2-ylbutanamide
CID 176986742
2-tert-butylsulfanyl-N-methyl-N-(2-methylpropyl)acetamide
CID 78853282
3-tert-butylsulfanylbutanal
CID 175493057
ethyl 2-methylpropanoate;formic acid
CID 175762228
2-tert-butylsulfanyl-N-methyl-N-propan-2-ylacetamide
CID 78814922
[2-(dichloroamino)-2-methylpropyl] 2-methylpropanoate
CID 54560642
N-methoxy-N,3-dimethylbutanamide
CID 10975620
tert-butyl (2S)-2-methyl-3-oxopropanoate
CID 58446027
tert-butyl 2-amino-4-[methoxy(methyl)amino]-4-oxobutanoate
CID 90348684

Frequently Asked Questions

What is the IUPAC name of [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate?
The IUPAC name of [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate (CID 155401916) is [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate.
What is the SMILES notation for [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate?
The canonical SMILES for [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate is CC(C)C(=O)ON(C)C(=O)CC(C=O)SC(C)(C)C.
What is the InChIKey of [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate?
The InChIKey is RYDAYLYBRXHNAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO4S/c1-9(2)12(17)18-14(6)11(16)7-10(8-15)19-13(3,4)5/h8-10H,7H2,1-6H3.
What are the key properties of [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate?
[(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate has a molecular weight of 289.40 g/mol, XLogP of 2.05, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3-tert-butylsulfanyl-4-oxobutanoyl)-methylamino] 2-methylpropanoate is sourced from PubChem (CID 155401916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).