ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate

C14H27NO3S — CID 116538257

IUPACethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)N(C)C(C)CSC)C(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-8-18-13(17)11(14(3,4)5)12(16)15(6)10(2)9-19-7/h10-11H,8-9H2,1-7H3
InChIKeyZAVJHLDWQYJOSN-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.42
Rot. Bonds6

About ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate

ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate (PubChem CID 116538257) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate
PubChem CID116538257
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nameethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)N(C)C(C)CSC)C(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-8-18-13(17)11(14(3,4)5)12(16)15(6)10(2)9-19-7/h10-11H,8-9H2,1-7H3
InChIKeyZAVJHLDWQYJOSN-UHFFFAOYSA-N
XLogP2.42
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 3,3-dimethyl-2-[methyl(pentan-2-yl)carbamoyl]butanoate
CID 116537775
ethyl 2-[ethyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537733
ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate
CID 116538089
ethyl 2-[2-cyanopropyl(methyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537915
ethyl 2-[3-hydroxypropyl(propan-2-yl)carbamoyl]-3,3-dimethylbutanoate
CID 116537917
N-methyl-N-(1-methylsulfanylpropan-2-yl)acetamide
CID 112692053
ethyl 2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoate
CID 139554815
2,2,2-trifluoroethyl N-methyl-N-(1-methylsulfanylpropan-2-yl)carbamate
CID 112692293
2-carbamothioyl-N-methyl-N-(1-methylsulfanylpropan-2-yl)butanamide
CID 112659658
ethyl 3,3-dimethyl-2-[methyl-(2-methylcyclohexyl)carbamoyl]butanoate
CID 116537931
ethyl 2-[cyclohexyl(ethyl)carbamoyl]-3,3-dimethylbutanoate
CID 116537665
ethyl 2-[4-(dimethylamino)butan-2-ylcarbamoyl]-3,3-dimethylbutanoate
CID 116537897

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate (CID 116538257) is ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate is CCOC(=O)C(C(=O)N(C)C(C)CSC)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate?
The InChIKey is ZAVJHLDWQYJOSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-8-18-13(17)11(14(3,4)5)12(16)15(6)10(2)9-19-7/h10-11H,8-9H2,1-7H3.
What are the key properties of ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate has a molecular weight of 289.44 g/mol, XLogP of 2.42, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate is sourced from PubChem (CID 116538257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).