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

C17H19NO4S — CID 728666

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-13-8-10-15(11-9-13)23(20,21)18-16(17(19)22-2)12-14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyINTVRPHGRLWXBI-INIZCTEOSA-N
MW333.41 g/mol
LogP2.06
Rot. Bonds6

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

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (PubChem CID 728666) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
PubChem CID728666
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C17H19NO4S/c1-13-8-10-15(11-9-13)23(20,21)18-16(17(19)22-2)12-14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1
InChIKeyINTVRPHGRLWXBI-INIZCTEOSA-N
XLogP2.06
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 ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate (CID 728666) is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
The InChIKey is INTVRPHGRLWXBI-INIZCTEOSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-13-8-10-15(11-9-13)23(20,21)18-16(17(19)22-2)12-14-6-4-3-5-7-14/h3-11,16,18H,12H2,1-2H3/t16-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate?
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate has a molecular weight of 333.41 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-phenylpropanoate is sourced from PubChem (CID 728666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).