methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate

C25H27NO5S — CID 71461880

IUPACmethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO5S/c1-19-8-14-23(15-9-19)32(28,29)26-24(25(27)30-2)18-21-10-12-22(13-11-21)31-17-16-20-6-4-3-5-7-20/h3-15,24,26H,16-18H2,1-2H3/t24-/m0/s1
InChIKeyRDLZRDGONWXGAB-DEOSSOPVSA-N
MW453.56 g/mol
LogP3.68
Rot. Bonds10

About methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate

methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate (PubChem CID 71461880) has the molecular formula C25H27NO5S and a molecular weight of 453.56 g/mol. Its IUPAC name is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate
PubChem CID71461880
Molecular FormulaC25H27NO5S
Molecular Weight453.56 g/mol
Exact Mass453.16
IUPAC Namemethyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate
SMILESCOC(=O)[C@H](Cc1ccc(OCCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C25H27NO5S/c1-19-8-14-23(15-9-19)32(28,29)26-24(25(27)30-2)18-21-10-12-22(13-11-21)31-17-16-20-6-4-3-5-7-20/h3-15,24,26H,16-18H2,1-2H3/t24-/m0/s1
InChIKeyRDLZRDGONWXGAB-DEOSSOPVSA-N
XLogP3.68
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.56
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate?
The IUPAC name of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate (CID 71461880) is methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate.
What is the SMILES notation for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate?
The canonical SMILES for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate is COC(=O)[C@H](Cc1ccc(OCCc2ccccc2)cc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate?
The InChIKey is RDLZRDGONWXGAB-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H27NO5S/c1-19-8-14-23(15-9-19)32(28,29)26-24(25(27)30-2)18-21-10-12-22(13-11-21)31-17-16-20-6-4-3-5-7-20/h3-15,24,26H,16-18H2,1-2H3/t24-/m0/s1.
What are the key properties of methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate?
methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate has a molecular weight of 453.56 g/mol, XLogP of 3.68, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[(4-methylphenyl)sulfonylamino]-3-[4-(2-phenylethoxy)phenyl]propanoate is sourced from PubChem (CID 71461880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).