ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate

C13H27NO2S — CID 64712158

IUPACethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SCC(C)C)NC
InChIInChI=1S/C13H27NO2S/c1-7-16-12(15)13(5,14-6)8-11(4)17-9-10(2)3/h10-11,14H,7-9H2,1-6H3
InChIKeyHZSVQBKHKZSYRB-UHFFFAOYSA-N
MW261.43 g/mol
LogP2.70
Rot. Bonds8

About ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate

ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate (PubChem CID 64712158) has the molecular formula C13H27NO2S and a molecular weight of 261.43 g/mol. Its IUPAC name is ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate.

Molecular Properties

Compound Nameethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
PubChem CID64712158
Molecular FormulaC13H27NO2S
Molecular Weight261.43 g/mol
Exact Mass261.18
IUPAC Nameethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SCC(C)C)NC
InChIInChI=1S/C13H27NO2S/c1-7-16-12(15)13(5,14-6)8-11(4)17-9-10(2)3/h10-11,14H,7-9H2,1-6H3
InChIKeyHZSVQBKHKZSYRB-UHFFFAOYSA-N
XLogP2.70
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.43
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propylamino)pentanoate
CID 64710603
ethyl 4-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64704550
ethyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(methylamino)pentanoate
CID 114791815
ethyl 4-ethoxy-2-methyl-2-(methylamino)pentanoate
CID 64706802
ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
CID 79326786
ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79671974
methyl 2-methyl-4-(2-methylpropylsulfanyl)-2-(propan-2-ylamino)pentanoate
CID 64710020
ethyl 4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64703913
ethyl 4-(4-bromophenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64710615
ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
ethyl 4-(3,4-dimethylphenyl)sulfanyl-2-methyl-2-(methylamino)pentanoate
CID 64709541
ethyl 2-methyl-4-(3-methylbutylsulfanyl)-2-(propylamino)pentanoate
CID 107756340

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate?
The IUPAC name of ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate (CID 64712158) is ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate.
What is the SMILES notation for ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate?
The canonical SMILES for ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate is CCOC(=O)C(C)(CC(C)SCC(C)C)NC.
What is the InChIKey of ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate?
The InChIKey is HZSVQBKHKZSYRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NO2S/c1-7-16-12(15)13(5,14-6)8-11(4)17-9-10(2)3/h10-11,14H,7-9H2,1-6H3.
What are the key properties of ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate?
ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate has a molecular weight of 261.43 g/mol, XLogP of 2.70, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-2-(methylamino)-4-(2-methylpropylsulfanyl)pentanoate is sourced from PubChem (CID 64712158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).