methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate

C15H20ClNO2S — CID 114791658

IUPACmethyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)(CSCc1ccc(Cl)cc1)NC1CC1
InChIInChI=1S/C15H20ClNO2S/c1-15(14(18)19-2,17-13-7-8-13)10-20-9-11-3-5-12(16)6-4-11/h3-6,13,17H,7-10H2,1-2H3
InChIKeyFGMAVTXKYMRKID-UHFFFAOYSA-N
MW313.85 g/mol
LogP3.26
Rot. Bonds7

About methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate

methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate (PubChem CID 114791658) has the molecular formula C15H20ClNO2S and a molecular weight of 313.85 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate
PubChem CID114791658
Molecular FormulaC15H20ClNO2S
Molecular Weight313.85 g/mol
Exact Mass313.09
IUPAC Namemethyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate
SMILESCOC(=O)C(C)(CSCc1ccc(Cl)cc1)NC1CC1
InChIInChI=1S/C15H20ClNO2S/c1-15(14(18)19-2,17-13-7-8-13)10-20-9-11-3-5-12(16)6-4-11/h3-6,13,17H,7-10H2,1-2H3
InChIKeyFGMAVTXKYMRKID-UHFFFAOYSA-N
XLogP3.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.85
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(cyclopropylamino)-2-methyl-3-[(3-methylphenyl)methylsulfanyl]propanoate
CID 62766075
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
CID 114791697
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 114791793
methyl 2-(cyclopropylamino)-3-(3-hydroxy-2-methylpropyl)sulfanyl-2-methylpropanoate
CID 66103651
methyl 3-cyclopentylsulfanyl-2-(cyclopropylamino)-2-methylpropanoate
CID 63115951
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(methylamino)propanamide
CID 114791773
2-(4-chlorophenyl)-2-(cyclopropylamino)propanoic acid
CID 43754458
3-[(4-chlorophenyl)methylsulfanyl]-2-cyclopropyl-2-(propylamino)propanoic acid
CID 114791848
2-(cyclopropylamino)-2-methyl-3-[(2-methylphenyl)methylsulfanyl]propanoic acid
CID 55113216
methyl 2-[[2-[(4-chlorophenyl)methylsulfanyl]acetyl]amino]acetate
CID 8552014

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate?
The IUPAC name of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate (CID 114791658) is methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate is COC(=O)C(C)(CSCc1ccc(Cl)cc1)NC1CC1.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate?
The InChIKey is FGMAVTXKYMRKID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClNO2S/c1-15(14(18)19-2,17-13-7-8-13)10-20-9-11-3-5-12(16)6-4-11/h3-6,13,17H,7-10H2,1-2H3.
What are the key properties of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate?
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate has a molecular weight of 313.85 g/mol, XLogP of 3.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-(cyclopropylamino)-2-methylpropanoate is sourced from PubChem (CID 114791658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).