2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid

C26H28N2O8S2 — CID 24761773

IUPAC2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid
SMILESCS(=O)(=O)N(Cc1cccc(CN(C(C(=O)O)c2ccccc2)S(C)(=O)=O)c1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C26H28N2O8S2/c1-37(33,34)27(23(25(29)30)21-12-5-3-6-13-21)17-19-10-9-11-20(16-19)18-28(38(2,35)36)24(26(31)32)22-14-7-4-8-15-22/h3-16,23-24H,17-18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyHJAVDHDKTPPLOM-UHFFFAOYSA-N
MW560.65 g/mol
LogP2.86
Rot. Bonds12

About 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid

2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid (PubChem CID 24761773) has the molecular formula C26H28N2O8S2 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid.

Molecular Properties

Compound Name2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid
PubChem CID24761773
Molecular FormulaC26H28N2O8S2
Molecular Weight560.65 g/mol
Exact Mass560.13
IUPAC Name2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid
SMILESCS(=O)(=O)N(Cc1cccc(CN(C(C(=O)O)c2ccccc2)S(C)(=O)=O)c1)C(C(=O)O)c1ccccc1
InChIInChI=1S/C26H28N2O8S2/c1-37(33,34)27(23(25(29)30)21-12-5-3-6-13-21)17-19-10-9-11-20(16-19)18-28(38(2,35)36)24(26(31)32)22-14-7-4-8-15-22/h3-16,23-24H,17-18H2,1-2H3,(H,29,30)(H,31,32)
InChIKeyHJAVDHDKTPPLOM-UHFFFAOYSA-N
XLogP2.86
TPSA149.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.65
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid?
The IUPAC name of 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid (CID 24761773) is 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid.
What is the SMILES notation for 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid?
The canonical SMILES for 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid is CS(=O)(=O)N(Cc1cccc(CN(C(C(=O)O)c2ccccc2)S(C)(=O)=O)c1)C(C(=O)O)c1ccccc1.
What is the InChIKey of 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid?
The InChIKey is HJAVDHDKTPPLOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28N2O8S2/c1-37(33,34)27(23(25(29)30)21-12-5-3-6-13-21)17-19-10-9-11-20(16-19)18-28(38(2,35)36)24(26(31)32)22-14-7-4-8-15-22/h3-16,23-24H,17-18H2,1-2H3,(H,29,30)(H,31,32).
What are the key properties of 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid?
2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid has a molecular weight of 560.65 g/mol, XLogP of 2.86, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[[[carboxy(phenyl)methyl]-methylsulfonylamino]methyl]phenyl]methyl-methylsulfonylamino]-2-phenylacetic acid is sourced from PubChem (CID 24761773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).