[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

C21H25NO6S — CID 7234424

IUPAC[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H25NO6S/c1-14-5-10-19(13-15(14)2)29(25,26)22-12-11-20(23)28-16(3)21(24)17-6-8-18(27-4)9-7-17/h5-10,13,16,22H,11-12H2,1-4H3/t16-/m1/s1
InChIKeyIHMXIBBFODKJSV-MRXNPFEDSA-N
MW419.50 g/mol
LogP2.80
Rot. Bonds9

About [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (PubChem CID 7234424) has the molecular formula C21H25NO6S and a molecular weight of 419.50 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
PubChem CID7234424
Molecular FormulaC21H25NO6S
Molecular Weight419.50 g/mol
Exact Mass419.14
IUPAC Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1
InChIInChI=1S/C21H25NO6S/c1-14-5-10-19(13-15(14)2)29(25,26)22-12-11-20(23)28-16(3)21(24)17-6-8-18(27-4)9-7-17/h5-10,13,16,22H,11-12H2,1-4H3/t16-/m1/s1
InChIKeyIHMXIBBFODKJSV-MRXNPFEDSA-N
XLogP2.80
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.50
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate with MolForge

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168409
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42899370
N-[3-[2-(4-methoxybenzoyl)hydrazinyl]-3-oxopropyl]-3,4-dimethylbenzenesulfonamide
CID 2090650
3-[(3,4-dimethylphenyl)sulfonylamino]-N-(4-methoxyphenyl)propanamide
CID 9412008
[1-(4-methylphenyl)-1-oxopropan-2-yl] 3-[(4-acetamidophenyl)sulfonylamino]propanoate
CID 24817979
[1-(4-methylanilino)-1-oxopropan-2-yl] 3-[(4-methoxyphenyl)sulfonylamino]propanoate
CID 18274286
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657333
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828136
[(2R)-1-(2,3-dihydro-1H-inden-5-yl)-1-oxopropan-2-yl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 7234471
[(2R)-1-amino-1-oxopropan-2-yl] 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 7414439
[(2R)-1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-(4-methylphenyl)sulfonylpropanoate
CID 7168624
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate (CID 7234424) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is COc1ccc(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc(C)c(C)c2)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
The InChIKey is IHMXIBBFODKJSV-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H25NO6S/c1-14-5-10-19(13-15(14)2)29(25,26)22-12-11-20(23)28-16(3)21(24)17-6-8-18(27-4)9-7-17/h5-10,13,16,22H,11-12H2,1-4H3/t16-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate?
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate has a molecular weight of 419.50 g/mol, XLogP of 2.80, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7234424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).