ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate

C17H33NO2S — CID 62723180

IUPACethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(C)(CCSC1CCCC(C)C1)NC(C)C
InChIInChI=1S/C17H33NO2S/c1-6-20-16(19)17(5,18-13(2)3)10-11-21-15-9-7-8-14(4)12-15/h13-15,18H,6-12H2,1-5H3
InChIKeyMMKIZBSUFIBPHF-UHFFFAOYSA-N
MW315.52 g/mol
LogP4.01
Rot. Bonds8

About ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate

ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate (PubChem CID 62723180) has the molecular formula C17H33NO2S and a molecular weight of 315.52 g/mol. Its IUPAC name is ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate.

Molecular Properties

Compound Nameethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate
PubChem CID62723180
Molecular FormulaC17H33NO2S
Molecular Weight315.52 g/mol
Exact Mass315.22
IUPAC Nameethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate
SMILESCCOC(=O)C(C)(CCSC1CCCC(C)C1)NC(C)C
InChIInChI=1S/C17H33NO2S/c1-6-20-16(19)17(5,18-13(2)3)10-11-21-15-9-7-8-14(4)12-15/h13-15,18H,6-12H2,1-5H3
InChIKeyMMKIZBSUFIBPHF-UHFFFAOYSA-N
XLogP4.01
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.52
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate
CID 62720491
ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
CID 62722466
2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanamide
CID 62720840
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 62721377
ethyl 4-cyclopentylsulfanyl-2-methyl-2-(propan-2-ylamino)pentanoate
CID 64705146
ethyl 5-(cyclopentylmethoxy)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66323112
ethyl 5-(2-cyclopropylethoxy)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 106204394
ethyl 2-methyl-4-(4-methylpiperidin-1-yl)-2-(propan-2-ylamino)pentanoate
CID 64725967
ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate
CID 63115258
ethyl 2-methyl-4-[methyl-[(2-methylcyclopropyl)methyl]amino]-2-(propan-2-ylamino)butanoate
CID 63864336
2-(ethylamino)-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
CID 62720486
ethyl 5-(3-hydroxypropylsulfanyl)-2-methyl-2-(propan-2-ylamino)pentanoate
CID 66129175

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The IUPAC name of ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate (CID 62723180) is ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate.
What is the SMILES notation for ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The canonical SMILES for ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate is CCOC(=O)C(C)(CCSC1CCCC(C)C1)NC(C)C.
What is the InChIKey of ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate?
The InChIKey is MMKIZBSUFIBPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33NO2S/c1-6-20-16(19)17(5,18-13(2)3)10-11-21-15-9-7-8-14(4)12-15/h13-15,18H,6-12H2,1-5H3.
What are the key properties of ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate?
ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate has a molecular weight of 315.52 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate is sourced from PubChem (CID 62723180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).