ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate

C17H31NO2S — CID 62720491

IUPACethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate
SMILESCCOC(=O)C(C)(CCSC1CCCC(C)C1)NC1CC1
InChIInChI=1S/C17H31NO2S/c1-4-20-16(19)17(3,18-14-8-9-14)10-11-21-15-7-5-6-13(2)12-15/h13-15,18H,4-12H2,1-3H3
InChIKeyRDJFWHYSKLZVKL-UHFFFAOYSA-N
MW313.51 g/mol
LogP3.76
Rot. Bonds8

About ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate

ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate (PubChem CID 62720491) has the molecular formula C17H31NO2S and a molecular weight of 313.51 g/mol. Its IUPAC name is ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate
PubChem CID62720491
Molecular FormulaC17H31NO2S
Molecular Weight313.51 g/mol
Exact Mass313.21
IUPAC Nameethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate
SMILESCCOC(=O)C(C)(CCSC1CCCC(C)C1)NC1CC1
InChIInChI=1S/C17H31NO2S/c1-4-20-16(19)17(3,18-14-8-9-14)10-11-21-15-7-5-6-13(2)12-15/h13-15,18H,4-12H2,1-3H3
InChIKeyRDJFWHYSKLZVKL-UHFFFAOYSA-N
XLogP3.76
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.51
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-methyl-4-(3-methylcyclohexyl)sulfanyl-2-(propan-2-ylamino)butanoate
CID 62723180
2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoic acid
CID 62721377
ethyl 2-methyl-2-(methylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
CID 62722466
ethyl 2-(cyclopropylamino)-2-methyl-6-(oxetan-3-ylsulfanyl)hexanoate
CID 79326458
ethyl 2-(cyclopentylamino)-2-methylpentanoate
CID 60997340
ethyl 4-cyclobutyloxy-2-(cyclopropylamino)-2-methylbutanoate
CID 62142000
ethyl 2-(cyclopropylamino)-2-methyl-6-pentylsulfanylhexanoate
CID 107755513
2-methyl-2-(methylamino)-6-(3-methylcyclohexyl)sulfanylhexanamide
CID 62720840
ethyl 2-(cyclopentylamino)-2-methylbutanoate
CID 60997455
ethyl 5-cyclopentylsulfanyl-2-(ethylamino)-2-methylpentanoate
CID 63115258
ethyl 4-[cyclobutylmethyl(ethyl)amino]-2-(cyclopropylamino)-2-methylbutanoate
CID 107401126
2-(ethylamino)-2-methyl-6-(3-methylcyclohexyl)sulfanylhexanoic acid
CID 62720486

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate?
The IUPAC name of ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate (CID 62720491) is ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate.
What is the SMILES notation for ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate?
The canonical SMILES for ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate is CCOC(=O)C(C)(CCSC1CCCC(C)C1)NC1CC1.
What is the InChIKey of ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate?
The InChIKey is RDJFWHYSKLZVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31NO2S/c1-4-20-16(19)17(3,18-14-8-9-14)10-11-21-15-7-5-6-13(2)12-15/h13-15,18H,4-12H2,1-3H3.
What are the key properties of ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate?
ethyl 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate has a molecular weight of 313.51 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 2-(cyclopropylamino)-2-methyl-4-(3-methylcyclohexyl)sulfanylbutanoate is sourced from PubChem (CID 62720491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).