ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate

C16H31NO2S — CID 64705146

IUPACethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SC1CCCC1)NC(C)C
InChIInChI=1S/C16H31NO2S/c1-6-19-15(18)16(5,17-12(2)3)11-13(4)20-14-9-7-8-10-14/h12-14,17H,6-11H2,1-5H3
InChIKeyBWAFQBJSRDIAJG-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.76
Rot. Bonds8

About ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate

ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate (PubChem CID 64705146) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate.

Molecular Properties

Compound Nameethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
PubChem CID64705146
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC Nameethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
SMILESCCOC(=O)C(C)(CC(C)SC1CCCC1)NC(C)C
InChIInChI=1S/C16H31NO2S/c1-6-19-15(18)16(5,17-12(2)3)11-13(4)20-14-9-7-8-10-14/h12-14,17H,6-11H2,1-5H3
InChIKeyBWAFQBJSRDIAJG-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-(2-hydroxyethylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64712181
ethyl 2-methyl-2-(methylamino)-4-(oxetan-3-ylsulfanyl)pentanoate
CID 79326786
ethyl 2-methyl-4-pentylsulfanyl-2-(propan-2-ylamino)pentanoate
CID 107755385
4-cyclohexylsulfanyl-2-(ethylamino)-2-methylpentanoic acid
CID 64711700
ethyl 4-(2-cyclopropylethoxy)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 106204438
ethyl 4-(2,3-dihydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 79671974
ethyl 2-methyl-4-(4-methylpiperidin-1-yl)-2-(propan-2-ylamino)pentanoate
CID 64725967
ethyl 4-(cyclopentylmethylsulfanyl)-2-methyl-2-(methylamino)pentanoate
CID 64704550
ethyl 3-(cyclohexylmethoxy)-2-methyl-2-(propan-2-ylamino)propanoate
CID 62384132
ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 62723180
4-cyclohexylsulfanyl-2-(cyclopropylamino)-2-methylpentanoic acid
CID 64711886
ethyl 4-(cyclopentylmethylsulfanyl)-2-(cyclopropylamino)-2-methylpentanoate
CID 64704947

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate?
The IUPAC name of ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate (CID 64705146) is ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate.
What is the SMILES notation for ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate?
The canonical SMILES for ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate is CCOC(=O)C(C)(CC(C)SC1CCCC1)NC(C)C.
What is the InChIKey of ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate?
The InChIKey is BWAFQBJSRDIAJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-6-19-15(18)16(5,17-12(2)3)11-13(4)20-14-9-7-8-10-14/h12-14,17H,6-11H2,1-5H3.
What are the key properties of ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate?
ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate has a molecular weight of 301.50 g/mol, XLogP of 3.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate is sourced from PubChem (CID 64705146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).