methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate

C16H23NO2S — CID 62766075

IUPACmethyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)(CSCc1cccc(C)c1)NC1CC1
InChIInChI=1S/C16H23NO2S/c1-12-5-4-6-13(9-12)10-20-11-16(2,15(18)19-3)17-14-7-8-14/h4-6,9,14,17H,7-8,10-11H2,1-3H3
InChIKeyYXZNRGQWHZDDHC-UHFFFAOYSA-N
MW293.43 g/mol
LogP2.91
Rot. Bonds7

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

methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate (PubChem CID 62766075) has the molecular formula C16H23NO2S and a molecular weight of 293.43 g/mol. Its IUPAC name is methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
PubChem CID62766075
Molecular FormulaC16H23NO2S
Molecular Weight293.43 g/mol
Exact Mass293.14
IUPAC Namemethyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
SMILESCOC(=O)C(C)(CSCc1cccc(C)c1)NC1CC1
InChIInChI=1S/C16H23NO2S/c1-12-5-4-6-13(9-12)10-20-11-16(2,15(18)19-3)17-14-7-8-14/h4-6,9,14,17H,7-8,10-11H2,1-3H3
InChIKeyYXZNRGQWHZDDHC-UHFFFAOYSA-N
XLogP2.91
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 ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate
CID 114791658
methyl 2-amino-2-cyclopropyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 63920654
ethyl 2-methyl-2-(methylamino)-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62764190
methyl 2-(cyclopropylamino)-3-(3-fluorophenyl)-2-methylpropanoate
CID 114832026
2-(cyclopropylamino)-2-methyl-5-[(3-methylphenyl)methylsulfanyl]pentan-1-ol
CID 64808398
2,2-dimethyl-3-[(3-methylphenyl)methylsulfanyl]propanehydrazide
CID 79631000
2-(cyclopropylamino)-2-methyl-4-[(3-methylphenyl)methylsulfanyl]butanenitrile
CID 62765559
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
2-(cyclopropylamino)-3-[(3-methylphenyl)methylsulfanyl]propan-1-ol
CID 64807361
methyl 2-cyclopropyl-2-(cyclopropylamino)-3-(3-methylphenyl)sulfanylpropanoate
CID 63921227
N-[2-[(3-methylphenyl)methylsulfanyl]ethyl]cyclopentanamine
CID 55112789
methyl 2-(cyclopropylamino)-2-methyl-4-(2-methylfuran-3-yl)sulfanylbutanoate
CID 107782153

Frequently Asked Questions

What is the IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate?
The IUPAC name of methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate (CID 62766075) is methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate?
The canonical SMILES for methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate is COC(=O)C(C)(CSCc1cccc(C)c1)NC1CC1.
What is the InChIKey of methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate?
The InChIKey is YXZNRGQWHZDDHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2S/c1-12-5-4-6-13(9-12)10-20-11-16(2,15(18)19-3)17-14-7-8-14/h4-6,9,14,17H,7-8,10-11H2,1-3H3.
What are the key properties of methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate?
methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate has a molecular weight of 293.43 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate is sourced from PubChem (CID 62766075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).