methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

C18H21NO4S — CID 146168595

IUPACmethyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-13-4-8-15(9-5-13)17(18(20)23-3)12-19-24(21,22)16-10-6-14(2)7-11-16/h4-11,17,19H,12H2,1-3H3/t17-/m0/s1
InChIKeyXJHVBHACJJKJLI-KRWDZBQOSA-N
MW347.44 g/mol
LogP2.54
Rot. Bonds6

About methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate

methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (PubChem CID 146168595) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Namemethyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
PubChem CID146168595
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC Namemethyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
SMILESCOC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1
InChIInChI=1S/C18H21NO4S/c1-13-4-8-15(9-5-13)17(18(20)23-3)12-19-24(21,22)16-10-6-14(2)7-11-16/h4-11,17,19H,12H2,1-3H3/t17-/m0/s1
InChIKeyXJHVBHACJJKJLI-KRWDZBQOSA-N
XLogP2.54
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The IUPAC name of methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate (CID 146168595) is methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The canonical SMILES for methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is COC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)c1ccc(C)cc1.
What is the InChIKey of methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
The InChIKey is XJHVBHACJJKJLI-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-13-4-8-15(9-5-13)17(18(20)23-3)12-19-24(21,22)16-10-6-14(2)7-11-16/h4-11,17,19H,12H2,1-3H3/t17-/m0/s1.
What are the key properties of methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate?
methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate has a molecular weight of 347.44 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-2-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 146168595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).