methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate

C15H22ClNO2S — CID 114791697

IUPACmethyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSCc1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C15H22ClNO2S/c1-11(2)17-15(3,14(18)19-4)10-20-9-12-5-7-13(16)8-6-12/h5-8,11,17H,9-10H2,1-4H3
InChIKeyDSLMZIZTRBFTCC-UHFFFAOYSA-N
MW315.87 g/mol
LogP3.50
Rot. Bonds7

About methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate

methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate (PubChem CID 114791697) has the molecular formula C15H22ClNO2S and a molecular weight of 315.87 g/mol. Its IUPAC name is methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate.

Molecular Properties

Compound Namemethyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
PubChem CID114791697
Molecular FormulaC15H22ClNO2S
Molecular Weight315.87 g/mol
Exact Mass315.11
IUPAC Namemethyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate
SMILESCOC(=O)C(C)(CSCc1ccc(Cl)cc1)NC(C)C
InChIInChI=1S/C15H22ClNO2S/c1-11(2)17-15(3,14(18)19-4)10-20-9-12-5-7-13(16)8-6-12/h5-8,11,17H,9-10H2,1-4H3
InChIKeyDSLMZIZTRBFTCC-UHFFFAOYSA-N
XLogP3.50
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.87
LogP ≤ 53.50
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
5-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)pentanoic acid
CID 114791822
3-[(4-chlorophenyl)methylsulfanyl]-2-hydroxy-2-methylpropanoic acid
CID 114790011
methyl 3-(3-chlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 55101563
methyl 4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)butanoate
CID 114791654
4-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butan-1-ol
CID 114792920
3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propylamino)propanoic acid
CID 114791793
methyl 4-[(2-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)butanoate
CID 103289639
methyl 3-(cyclopentylmethylsulfanyl)-2-methyl-2-(propan-2-ylamino)propanoate
CID 63120139
methyl 2-methyl-3-(3-methylbutan-2-ylsulfanyl)-2-(propan-2-ylamino)propanoate
CID 107755800
ethyl 3-(2,5-dichlorophenyl)sulfanyl-2-methyl-2-(propan-2-ylamino)propanoate
CID 63466916
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-methyl-2-(propan-2-ylamino)propanoate?
The IUPAC name of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate (CID 114791697) is methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate.
What is the SMILES notation for methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The canonical SMILES for methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate is COC(=O)C(C)(CSCc1ccc(Cl)cc1)NC(C)C.
What is the InChIKey of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
The InChIKey is DSLMZIZTRBFTCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2S/c1-11(2)17-15(3,14(18)19-4)10-20-9-12-5-7-13(16)8-6-12/h5-8,11,17H,9-10H2,1-4H3.
What are the key properties of methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate?
methyl 3-[(4-chlorophenyl)methylsulfanyl]-2-methyl-2-(propan-2-ylamino)propanoate has a molecular weight of 315.87 g/mol, XLogP of 3.50, 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-methyl-2-(propan-2-ylamino)propanoate is sourced from PubChem (CID 114791697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).