methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate

C20H23NO3S — CID 67605654

IUPACmethyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(N)(CCSC)C(=O)c1ccccc1-c1ccccc1C
InChIInChI=1S/C20H23NO3S/c1-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18(22)20(21,12-13-25-3)19(23)24-2/h4-11H,12-13,21H2,1-3H3
InChIKeyVDDQMBMSIBLVGB-UHFFFAOYSA-N
MW357.48 g/mol
LogP3.47
Rot. Bonds7

About methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate

methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate (PubChem CID 67605654) has the molecular formula C20H23NO3S and a molecular weight of 357.48 g/mol. Its IUPAC name is methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate.

Molecular Properties

Compound Namemethyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate
PubChem CID67605654
Molecular FormulaC20H23NO3S
Molecular Weight357.48 g/mol
Exact Mass357.14
IUPAC Namemethyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate
SMILESCOC(=O)C(N)(CCSC)C(=O)c1ccccc1-c1ccccc1C
InChIInChI=1S/C20H23NO3S/c1-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18(22)20(21,12-13-25-3)19(23)24-2/h4-11H,12-13,21H2,1-3H3
InChIKeyVDDQMBMSIBLVGB-UHFFFAOYSA-N
XLogP3.47
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-amino-2-carbamoyl-4-methylsulfanylbutanoate
CID 57166150
2,2,2-trifluoro-1-[2-(2-methylphenyl)phenyl]ethanone
CID 151955540
1-O-benzyl 5-O-methyl (E)-4-amino-2,3-difluoro-4-(2-methylsulfanylethyl)pent-2-enedioate
CID 132851243
methyl 2-diazo-2-[2-(2-methylphenyl)phenyl]acetate
CID 139254069
methyl 2-[[4-iodo-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 23436393
dimethyl 2-amino-2-benzylpropanedioate
CID 134836854
methyl 2-[(2-methylsulfanylethylamino)methyl]benzoate
CID 63981770
carbonic acid;1-methyl-2-(2-methylphenyl)benzene
CID 67741238
ethyl (2S)-2-[[4-formyl-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 86756645
methyl 2-amino-2,3-dimethyl-3-(2-methylphenyl)butanoate
CID 115040899
methyl 2-(3-methylsulfanylpropanoyl)benzoate
CID 146010985
methyl 4-(bromomethyl)-5-iodo-2-(2-methylphenyl)benzoate
CID 54394913

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate?
The IUPAC name of methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate (CID 67605654) is methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate.
What is the SMILES notation for methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate?
The canonical SMILES for methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate is COC(=O)C(N)(CCSC)C(=O)c1ccccc1-c1ccccc1C.
What is the InChIKey of methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate?
The InChIKey is VDDQMBMSIBLVGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3S/c1-14-8-4-5-9-15(14)16-10-6-7-11-17(16)18(22)20(21,12-13-25-3)19(23)24-2/h4-11H,12-13,21H2,1-3H3.
What are the key properties of methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate?
methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate has a molecular weight of 357.48 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-2-[2-(2-methylphenyl)benzoyl]-4-methylsulfanylbutanoate is sourced from PubChem (CID 67605654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).