2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate

C21H23NO5S — CID 144553174

IUPAC2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate
SMILESCC(=O)NCC(=O)O.CSC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O2S.C4H7NO3/c1-12(17(19)20-2)14-9-6-10-15(11-14)16(18)13-7-4-3-5-8-13;1-3(6)5-2-4(7)8/h3-12H,1-2H3;2H2,1H3,(H,5,6)(H,7,8)
InChIKeyCPXKVNMAOPTVHC-UHFFFAOYSA-N
MW401.48 g/mol
LogP3.12
Rot. Bonds6

About 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate

2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate (PubChem CID 144553174) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate.

Molecular Properties

Compound Name2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate
PubChem CID144553174
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate
SMILESCC(=O)NCC(=O)O.CSC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1
InChIInChI=1S/C17H16O2S.C4H7NO3/c1-12(17(19)20-2)14-9-6-10-15(11-14)16(18)13-7-4-3-5-8-13;1-3(6)5-2-4(7)8/h3-12H,1-2H3;2H2,1H3,(H,5,6)(H,7,8)
InChIKeyCPXKVNMAOPTVHC-UHFFFAOYSA-N
XLogP3.12
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}

Analyze 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate 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

(2S)-N-(4-acetamidophenyl)-2-(3-benzoylphenyl)propanamide
CID 1019404
(2S)-2-(3-benzoylphenyl)(113C)propanoic acid
CID 10706176
(2R)-2-(3-benzoylphenyl)propanoic acid;2-(3-benzoylphenyl)propanoic acid
CID 159553712
methyl (2R)-2-acetamido-3-[2-(3-benzoylphenyl)propanoylsulfanyl]propanoate
CID 59487745
CID 66964934
CID 66964934
CID 157056025
CID 157056025
sodium (2S)-2-(3-benzoylphenyl)propanoate
CID 67762789
2-[2-(5-benzoyl-2-hydroxyphenyl)propanoylamino]acetic acid
CID 85073566
2-[(3-propan-2-ylbenzoyl)amino]acetic acid
CID 90058974
2-(3-benzoylphenyl)propanoic acid;phenol
CID 161129325
2-(3-benzoylphenyl)-N,N-dimethylpropanamide
CID 3042316
1-aminoethylideneazanium;2-(3-benzoylphenyl)propanoate
CID 158675776

Frequently Asked Questions

What is the IUPAC name of 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate?
The IUPAC name of 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate (CID 144553174) is 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate.
What is the SMILES notation for 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate?
The canonical SMILES for 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate is CC(=O)NCC(=O)O.CSC(=O)C(C)c1cccc(C(=O)c2ccccc2)c1.
What is the InChIKey of 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate?
The InChIKey is CPXKVNMAOPTVHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O2S.C4H7NO3/c1-12(17(19)20-2)14-9-6-10-15(11-14)16(18)13-7-4-3-5-8-13;1-3(6)5-2-4(7)8/h3-12H,1-2H3;2H2,1H3,(H,5,6)(H,7,8).
What are the key properties of 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate?
2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate has a molecular weight of 401.48 g/mol, XLogP of 3.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetamidoacetic acid;S-methyl 2-(3-benzoylphenyl)propanethioate is sourced from PubChem (CID 144553174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).