ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate

C14H27NO3S — CID 116538089

IUPACethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCC(C)CSC)C(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-7-18-13(17)11(14(3,4)5)12(16)15-8-10(2)9-19-6/h10-11H,7-9H2,1-6H3,(H,15,16)
InChIKeyLKMPGYUGFLDLSF-UHFFFAOYSA-N
MW289.44 g/mol
LogP2.33
Rot. Bonds7

About ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate

ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate (PubChem CID 116538089) has the molecular formula C14H27NO3S and a molecular weight of 289.44 g/mol. Its IUPAC name is ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate.

Molecular Properties

Compound Nameethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate
PubChem CID116538089
Molecular FormulaC14H27NO3S
Molecular Weight289.44 g/mol
Exact Mass289.17
IUPAC Nameethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate
SMILESCCOC(=O)C(C(=O)NCC(C)CSC)C(C)(C)C
InChIInChI=1S/C14H27NO3S/c1-7-18-13(17)11(14(3,4)5)12(16)15-8-10(2)9-19-6/h10-11H,7-9H2,1-6H3,(H,15,16)
InChIKeyLKMPGYUGFLDLSF-UHFFFAOYSA-N
XLogP2.33
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 52.33
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-(3-methylbutylcarbamoyl)butanoate
CID 116537631
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]-2-oxoacetate
CID 63960113
(2R)-2-amino-3-methyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
CID 79013022
ethyl 2-[(2-methyl-3-methylsulfanylpropyl)amino]propanoate
CID 63964742
ethyl 3,3-dimethyl-2-[methyl(1-methylsulfanylpropan-2-yl)carbamoyl]butanoate
CID 116538257
2-amino-2-methyl-N-(2-methyl-3-methylsulfanylpropyl)butanamide
CID 79811579
ethyl 2-[(1-methoxycyclobutyl)methylcarbamoyl]-3,3-dimethylbutanoate
CID 104918410
ethyl 2-[2-[ethyl(propyl)amino]ethylcarbamoyl]-3,3-dimethylbutanoate
CID 104917991
ethyl 3,3-dimethyl-2-(2,4,4-trimethylpentan-2-ylcarbamoyl)butanoate
CID 116537949
1-(2-methyl-3-methylsulfanylpropyl)-3-propylurea
CID 115624328
ethyl 3,3-dimethyl-2-[(1-methylcyclobutyl)carbamoyl]butanoate
CID 116538310
propan-2-yl N-(2-methyl-3-methylsulfanylpropyl)carbamate
CID 116656155

Frequently Asked Questions

What is the IUPAC name of ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate?
The IUPAC name of ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate (CID 116538089) is ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate.
What is the SMILES notation for ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate?
The canonical SMILES for ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate is CCOC(=O)C(C(=O)NCC(C)CSC)C(C)(C)C.
What is the InChIKey of ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate?
The InChIKey is LKMPGYUGFLDLSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO3S/c1-7-18-13(17)11(14(3,4)5)12(16)15-8-10(2)9-19-6/h10-11H,7-9H2,1-6H3,(H,15,16).
What are the key properties of ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate?
ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate has a molecular weight of 289.44 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,3-dimethyl-2-[(2-methyl-3-methylsulfanylpropyl)carbamoyl]butanoate is sourced from PubChem (CID 116538089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).