[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

C21H23NO4S — CID 7773087

IUPAC[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CSCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO4S/c1-14-4-6-17(7-5-14)12-27-13-20(24)26-16(3)21(25)22-19-10-8-18(9-11-19)15(2)23/h4-11,16H,12-13H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyBXRLQSAIGRCYNM-MRXNPFEDSA-N
MW385.49 g/mol
LogP4.00
Rot. Bonds8

About [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate

[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (PubChem CID 7773087) has the molecular formula C21H23NO4S and a molecular weight of 385.49 g/mol. Its IUPAC name is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.

Molecular Properties

Compound Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
PubChem CID7773087
Molecular FormulaC21H23NO4S
Molecular Weight385.49 g/mol
Exact Mass385.13
IUPAC Name[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
SMILESCC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CSCc2ccc(C)cc2)cc1
InChIInChI=1S/C21H23NO4S/c1-14-4-6-17(7-5-14)12-27-13-20(24)26-16(3)21(25)22-19-10-8-18(9-11-19)15(2)23/h4-11,16H,12-13H2,1-3H3,(H,22,25)/t16-/m1/s1
InChIKeyBXRLQSAIGRCYNM-MRXNPFEDSA-N
XLogP4.00
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate with MolForge

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Related Compounds

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773310
N-(4-acetylphenyl)-2-[(4-methylphenyl)methylsulfanyl]propanamide
CID 42950256
[(2R)-1-oxo-1-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)amino]propan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 8957420
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-methoxyacetate
CID 8015315
[(2S)-1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773294
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate
CID 7773290
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-fluoroanilino)-2-oxoethyl]sulfanylacetate
CID 7812214
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 3-(4-fluorophenyl)propanoate
CID 8552348
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-(2-fluorophenyl)sulfanylacetate
CID 7355052
[(2S)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(3,4-dimethoxyphenyl)acetate
CID 7765594
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-(5,6,7,8-tetrahydronaphthalen-2-yl)acetate
CID 8535455
[(2R)-1-(4-methylanilino)-1-oxopropan-2-yl] 4-(methoxymethyl)benzoate
CID 7587765

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The IUPAC name of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate (CID 7773087) is [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate.
What is the SMILES notation for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The canonical SMILES for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is CC(=O)c1ccc(NC(=O)[C@@H](C)OC(=O)CSCc2ccc(C)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
The InChIKey is BXRLQSAIGRCYNM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H23NO4S/c1-14-4-6-17(7-5-14)12-27-13-20(24)26-16(3)21(25)22-19-10-8-18(9-11-19)15(2)23/h4-11,16H,12-13H2,1-3H3,(H,22,25)/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate?
[(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate has a molecular weight of 385.49 g/mol, XLogP of 4.00, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-acetylanilino)-1-oxopropan-2-yl] 2-[(4-methylphenyl)methylsulfanyl]acetate is sourced from PubChem (CID 7773087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).