ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate

C16H31NO3S — CID 104917891

IUPACethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC(CC)(CC)SC)C(C)(C)C
InChIInChI=1S/C16H31NO3S/c1-8-16(9-2,21-7)11-17-13(18)12(15(4,5)6)14(19)20-10-3/h12H,8-11H2,1-7H3,(H,17,18)
InChIKeyNHKMSFVGZGHRHB-UHFFFAOYSA-N
MW317.50 g/mol
LogP3.25
Rot. Bonds8

About ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate

ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate (PubChem CID 104917891) has the molecular formula C16H31NO3S and a molecular weight of 317.50 g/mol. Its IUPAC name is ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate.

Molecular Properties

Compound Nameethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate
PubChem CID104917891
Molecular FormulaC16H31NO3S
Molecular Weight317.50 g/mol
Exact Mass317.20
IUPAC Nameethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate
SMILESCCOC(=O)C(C(=O)NCC(CC)(CC)SC)C(C)(C)C
InChIInChI=1S/C16H31NO3S/c1-8-16(9-2,21-7)11-17-13(18)12(15(4,5)6)14(19)20-10-3/h12H,8-11H2,1-7H3,(H,17,18)
InChIKeyNHKMSFVGZGHRHB-UHFFFAOYSA-N
XLogP3.25
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 53.25
H-Bond Donors ≤ 51
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-[2-(trifluoromethylsulfanyl)ethylcarbamoyl]butanoate
CID 104916881
Ethyl 2-(ethylcarbamoyl)-3-methyl-2-propan-2-ylbutanoate
CID 12033591
Ethyl 3,3-dimethyl-2-(2,2,3-trimethylbutylcarbamoyl)butanoate
CID 102673543
Ethyl 3,3-dimethyl-2-[(3-methyl-2-propan-2-ylbutyl)carbamoyl]butanoate
CID 102907551
Ethyl 2-(2,2-dimethylbutylcarbamoyl)-3,3-dimethylbutanoate
CID 103463781
Ethyl 3,3-dimethyl-2-[3-(2-methylpropoxy)propylcarbamoyl]butanoate
CID 104916736
Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclohexyl)carbamoyl]butanoate
CID 104917669
Ethyl 3,3-dimethyl-2-[(3-methylsulfanylcyclopentyl)carbamoyl]butanoate
CID 104917856
Ethyl 2-[(3-ethylsulfanylcyclopentyl)carbamoyl]-3,3-dimethylbutanoate
CID 104917906
Ethyl 2-[(1-ethylcyclopropyl)methylcarbamoyl]-3,3-dimethylbutanoate
CID 104918063
Ethyl 3,3-dimethyl-2-[(1-propan-2-ylcyclopropyl)methylcarbamoyl]butanoate
CID 104918091
Ethyl 3,3-dimethyl-2-(6-methylsulfanylhexylcarbamoyl)butanoate
CID 104918427

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate?
The IUPAC name of ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate (CID 104917891) is ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate.
What is the SMILES notation for ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate?
The canonical SMILES for ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate is CCOC(=O)C(C(=O)NCC(CC)(CC)SC)C(C)(C)C.
What is the InChIKey of ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate?
The InChIKey is NHKMSFVGZGHRHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO3S/c1-8-16(9-2,21-7)11-17-13(18)12(15(4,5)6)14(19)20-10-3/h12H,8-11H2,1-7H3,(H,17,18).
What are the key properties of ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate?
ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate has a molecular weight of 317.50 g/mol, XLogP of 3.25, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-ethyl-2-methylsulfanylbutyl)carbamoyl]-3,3-dimethylbutanoate is sourced from PubChem (CID 104917891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).