methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate

C17H19NO2S — CID 11301080

IUPACmethyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
SMILESCOC(=O)[C@@H](Nc1ccc(C)cc1)SCc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-13-8-10-15(11-9-13)18-16(17(19)20-2)21-12-14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyCZFLVDRRWXAQCK-INIZCTEOSA-N
MW301.41 g/mol
LogP3.84
Rot. Bonds6

About methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate

methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate (PubChem CID 11301080) has the molecular formula C17H19NO2S and a molecular weight of 301.41 g/mol. Its IUPAC name is methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate.

Molecular Properties

Compound Namemethyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
PubChem CID11301080
Molecular FormulaC17H19NO2S
Molecular Weight301.41 g/mol
Exact Mass301.11
IUPAC Namemethyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate
SMILESCOC(=O)[C@@H](Nc1ccc(C)cc1)SCc1ccccc1
InChIInChI=1S/C17H19NO2S/c1-13-8-10-15(11-9-13)18-16(17(19)20-2)21-12-14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyCZFLVDRRWXAQCK-INIZCTEOSA-N
XLogP3.84
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.41
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl (2S)-2-benzylsulfanyl-2-(4-methylphenyl)acetate
CID 139042093
methyl 3-benzylsulfanyl-2-methylbutanoate
CID 15091648
dimethyl 2-(4-methylanilino)propanedioate
CID 13331494
bis(chloromethyl (2S)-2-(4-methylanilino)-3-phenylpropanoate);formaldehyde
CID 139503130
methyl (2S)-2-(4-methylanilino)propanoate
CID 6940435
2-phenylethyl (2S)-2-(4-methylanilino)-4-sulfanylbutanoate
CID 87372480
methyl 2-(benzylsulfanylmethyl)-4-(4-methylphenyl)-4-oxobutanoate
CID 139603745
dimethyl (2S,3S)-2-benzylsulfanyl-3-(methoxycarbonylamino)butanedioate
CID 10688597
methyl 2-benzylsulfanyl-2-(2-chlorophenyl)acetate
CID 101493270
methyl (2S)-3-methyl-2-(4-methylanilino)butanoate
CID 11356478
methyl 3-benzylsulfanyl-2-[(4-methylphenyl)sulfonylamino]propanoate
CID 3320573
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate?
The IUPAC name of methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate (CID 11301080) is methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate.
What is the SMILES notation for methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate?
The canonical SMILES for methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate is COC(=O)[C@@H](Nc1ccc(C)cc1)SCc1ccccc1.
What is the InChIKey of methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate?
The InChIKey is CZFLVDRRWXAQCK-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO2S/c1-13-8-10-15(11-9-13)18-16(17(19)20-2)21-12-14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate?
methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate has a molecular weight of 301.41 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-benzylsulfanyl-2-(4-methylanilino)acetate is sourced from PubChem (CID 11301080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).