methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate

C17H23NO2S — CID 63921227

IUPACmethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1cccc(C)c1)(NC1CC1)C1CC1
InChIInChI=1S/C17H23NO2S/c1-12-4-3-5-15(10-12)21-11-17(13-6-7-13,16(19)20-2)18-14-8-9-14/h3-5,10,13-14,18H,6-9,11H2,1-2H3
InChIKeyIWGNDRJFJARWQF-UHFFFAOYSA-N
MW305.44 g/mol
LogP3.16
Rot. Bonds7

About methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate (PubChem CID 63921227) has the molecular formula C17H23NO2S and a molecular weight of 305.44 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
PubChem CID63921227
Molecular FormulaC17H23NO2S
Molecular Weight305.44 g/mol
Exact Mass305.14
IUPAC Namemethyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
SMILESCOC(=O)C(CSc1cccc(C)c1)(NC1CC1)C1CC1
InChIInChI=1S/C17H23NO2S/c1-12-4-3-5-15(10-12)21-11-17(13-6-7-13,16(19)20-2)18-14-8-9-14/h3-5,10,13-14,18H,6-9,11H2,1-2H3
InChIKeyIWGNDRJFJARWQF-UHFFFAOYSA-N
XLogP3.16
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.44
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenoxy)propanoate
CID 63919019
ethyl 2-cyclopropyl-2-(ethylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921422
methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63919465
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(5-methylpyrimidin-2-yl)sulfanylpropanoate
CID 63919069
3-(3-bromophenyl)sulfanyl-2-cyclopropyl-2-(cyclopropylamino)propanamide
CID 63921638
2-cyclopropyl-2-(cyclopropylamino)-3-phenylsulfanylpropanamide
CID 63916695
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2-hydroxyethylsulfanyl)propanoate
CID 63915507
ethyl 2-cyclopropyl-2-(cyclopropylamino)-3-pyrimidin-2-ylsulfanylpropanoate
CID 63915943
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2-difluoroethoxy)propanoate
CID 82006240
methyl 2-amino-3-(3-bromophenyl)sulfanyl-2-cyclopropylpropanoate
CID 63918691
2-cyclopropyl-2-(ethylamino)-3-(3-methoxyphenyl)sulfanylpropanoic acid
CID 63917106
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(2,2,2-trifluoroethoxy)propanoate
CID 63919975

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate (CID 63921227) is methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate is COC(=O)C(CSc1cccc(C)c1)(NC1CC1)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate?
The InChIKey is IWGNDRJFJARWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO2S/c1-12-4-3-5-15(10-12)21-11-17(13-6-7-13,16(19)20-2)18-14-8-9-14/h3-5,10,13-14,18H,6-9,11H2,1-2H3.
What are the key properties of methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate?
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate has a molecular weight of 305.44 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate is sourced from PubChem (CID 63921227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).