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

C17H19NO4S — CID 146168586

IUPACmethyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate
SMILESCOC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-13-8-10-15(11-9-13)23(20,21)18-12-16(17(19)22-2)14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyWPXNUVMCPAMGEI-INIZCTEOSA-N
MW333.41 g/mol
LogP2.23
Rot. Bonds6

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

methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate (PubChem CID 146168586) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate
PubChem CID146168586
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate
SMILESCOC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1
InChIInChI=1S/C17H19NO4S/c1-13-8-10-15(11-9-13)23(20,21)18-12-16(17(19)22-2)14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyWPXNUVMCPAMGEI-INIZCTEOSA-N
XLogP2.23
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate?
The IUPAC name of methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate (CID 146168586) is methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate.
What is the SMILES notation for methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate?
The canonical SMILES for methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate is COC(=O)[C@@H](CNS(=O)(=O)c1ccc(C)cc1)c1ccccc1.
What is the InChIKey of methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate?
The InChIKey is WPXNUVMCPAMGEI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13-8-10-15(11-9-13)23(20,21)18-12-16(17(19)22-2)14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate?
methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate has a molecular weight of 333.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-3-[(4-methylphenyl)sulfonylamino]-2-phenylpropanoate is sourced from PubChem (CID 146168586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).