methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate

C14H25NO2S — CID 62722999

IUPACmethyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
SMILESCOC(=O)C(CSC1CCCC(C)C1)NC1CC1
InChIInChI=1S/C14H25NO2S/c1-10-4-3-5-12(8-10)18-9-13(14(16)17-2)15-11-6-7-11/h10-13,15H,3-9H2,1-2H3
InChIKeyGRPCHNBIUVUKFY-UHFFFAOYSA-N
MW271.43 g/mol
LogP2.59
Rot. Bonds6

About methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate

methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate (PubChem CID 62722999) has the molecular formula C14H25NO2S and a molecular weight of 271.43 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
PubChem CID62722999
Molecular FormulaC14H25NO2S
Molecular Weight271.43 g/mol
Exact Mass271.16
IUPAC Namemethyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate
SMILESCOC(=O)C(CSC1CCCC(C)C1)NC1CC1
InChIInChI=1S/C14H25NO2S/c1-10-4-3-5-12(8-10)18-9-13(14(16)17-2)15-11-6-7-11/h10-13,15H,3-9H2,1-2H3
InChIKeyGRPCHNBIUVUKFY-UHFFFAOYSA-N
XLogP2.59
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.43
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate (CID 62722999) is methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate is COC(=O)C(CSC1CCCC(C)C1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate?
The InChIKey is GRPCHNBIUVUKFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO2S/c1-10-4-3-5-12(8-10)18-9-13(14(16)17-2)15-11-6-7-11/h10-13,15H,3-9H2,1-2H3.
What are the key properties of methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate?
methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate has a molecular weight of 271.43 g/mol, XLogP of 2.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-3-(3-methylcyclohexyl)sulfanylpropanoate is sourced from PubChem (CID 62722999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).