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

C20H23NO6S — CID 7168409

IUPAC[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-14-4-10-18(11-5-14)28(24,25)21-13-12-19(22)27-15(2)20(23)16-6-8-17(26-3)9-7-16/h4-11,15,21H,12-13H2,1-3H3/t15-/m1/s1
InChIKeyRCNHZOQWTNSZDN-OAHLLOKOSA-N
MW405.47 g/mol
LogP2.49
Rot. Bonds9

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

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 7168409) has the molecular formula C20H23NO6S and a molecular weight of 405.47 g/mol. Its IUPAC name is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID7168409
Molecular FormulaC20H23NO6S
Molecular Weight405.47 g/mol
Exact Mass405.12
IUPAC Name[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOc1ccc(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C20H23NO6S/c1-14-4-10-18(11-5-14)28(24,25)21-13-12-19(22)27-15(2)20(23)16-6-8-17(26-3)9-7-16/h4-11,15,21H,12-13H2,1-3H3/t15-/m1/s1
InChIKeyRCNHZOQWTNSZDN-OAHLLOKOSA-N
XLogP2.49
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.47
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(3,4-dimethylphenyl)sulfonylamino]propanoate
CID 7234424
[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
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 2596265
propan-2-yl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 26540834
[(2R)-1-(4-ethoxyphenyl)-1-oxopropan-2-yl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 8925423
[1-(3,4-dimethylphenyl)-1-oxopropan-2-yl] 3-[(4-chlorophenyl)sulfonylamino]propanoate
CID 42899370
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7828136
[(2S)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 2-[(2,5-dimethylphenyl)sulfonylamino]acetate
CID 8657333
N-[3-(4-methoxyphenyl)-3-oxopropyl]-4-methylbenzenesulfonamide;prop-1-yn-1-ol
CID 141482912
[(2R)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-(ethylsulfamoyl)benzoate
CID 7429419
[1-(cyclopentylamino)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 42969359

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate (CID 7168409) is [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate is COc1ccc(C(=O)[C@@H](C)OC(=O)CCNS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is RCNHZOQWTNSZDN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H23NO6S/c1-14-4-10-18(11-5-14)28(24,25)21-13-12-19(22)27-15(2)20(23)16-6-8-17(26-3)9-7-16/h4-11,15,21H,12-13H2,1-3H3/t15-/m1/s1.
What are the key properties of [(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate?
[(2R)-1-(4-methoxyphenyl)-1-oxopropan-2-yl] 3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 405.47 g/mol, XLogP of 2.49, 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-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7168409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).