methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate

C16H23NO2S — CID 63918885

IUPACmethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
SMILESCNC(CSCc1ccccc1C)(C(=O)OC)C1CC1
InChIInChI=1S/C16H23NO2S/c1-12-6-4-5-7-13(12)10-20-11-16(17-2,14-8-9-14)15(18)19-3/h4-7,14,17H,8-11H2,1-3H3
InChIKeyZSTUYRTVZIMKIE-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.77
Rot. Bonds7

About methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate

methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate (PubChem CID 63918885) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
PubChem CID63918885
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
SMILESCNC(CSCc1ccccc1C)(C(=O)OC)C1CC1
InChIInChI=1S/C16H23NO2S/c1-12-6-4-5-7-13(12)10-20-11-16(17-2,14-8-9-14)15(18)19-3/h4-7,14,17H,8-11H2,1-3H3
InChIKeyZSTUYRTVZIMKIE-UHFFFAOYSA-N
XLogP2.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.43
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 63920061
2-cyclopropyl-3-[(2-methylphenyl)methylsulfanyl]-2-(propan-2-ylamino)propanoic acid
CID 63919667
methyl 2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoate
CID 79630033
methyl 3-(cyclopentylmethylsulfanyl)-2-cyclopropyl-2-(methylamino)propanoate
CID 63921449
methyl 2-cyclopropyl-2-(methylamino)-3-phenoxypropanoate
CID 63919798
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
2-cyclopropyl-2-(ethylamino)-3-[(2-methylphenyl)methylsulfanyl]propan-1-ol
CID 64807979
methyl 2-cyclopropyl-2-(methylamino)-3-(2-methylfuran-3-yl)sulfanylpropanoate
CID 107782150
methyl 2-methyl-2-(methylamino)-6-[(2-methylphenyl)methylsulfanyl]hexanoate
CID 62769668
methyl 3-(3-chlorophenyl)sulfanyl-2-cyclopropyl-2-(methylamino)propanoate
CID 63919465
methyl 2-cyclopropyl-3-(3-methoxypropylsulfanyl)-2-(methylamino)propanoate
CID 63921067
2,2-dimethyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 79630032

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate (CID 63918885) is methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate is CNC(CSCc1ccccc1C)(C(=O)OC)C1CC1.
What is the InChIKey of methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate?
The InChIKey is ZSTUYRTVZIMKIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-6-4-5-7-13(12)10-20-11-16(17-2,14-8-9-14)15(18)19-3/h4-7,14,17H,8-11H2,1-3H3.
What are the key properties of methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate?
methyl 2-cyclopropyl-2-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate has a molecular weight of 293.43 g/mol, XLogP of 2.77, 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-(methylamino)-3-[(2-methylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 63918885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).