About (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid
(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid (PubChem CID 66864411) has the molecular formula C27H26Cl2FN3O5S
and a molecular weight of 594.49 g/mol. Its IUPAC name is (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid.
Molecular Properties
| Compound Name | (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid |
|---|
| PubChem CID | 66864411 |
|---|
| Molecular Formula | C27H26Cl2FN3O5S |
|---|
| Molecular Weight | 594.49 g/mol |
|---|
| Exact Mass | 593.10 |
|---|
| IUPAC Name | (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid |
|---|
| SMILES | C[C@H](NC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O |
|---|
| InChI | InChI=1S/C27H26Cl2FN3O5S/c1-16(27(35)36)31-26(34)20-10-23(30)12-24(11-20)32-39(37,38)15-17-13-33(14-17)25(18-2-6-21(28)7-3-18)19-4-8-22(29)9-5-19/h2-12,16-17,25,32H,13-15H2,1H3,(H,31,34)(H,35,36)/t16-/m0/s1 |
|---|
| InChIKey | JWEUPFXHLIJZHI-INIZCTEOSA-N |
|---|
| XLogP | 4.80 |
|---|
| TPSA | 115.81 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 5 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 39 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 594.49 |
| LogP ≤ 5 | 4.80 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 5 |
Analyze (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic 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 (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid?
The IUPAC name of (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid (CID 66864411) is (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid?
The canonical SMILES for (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid is C[C@H](NC(=O)c1cc(F)cc(NS(=O)(=O)CC2CN(C(c3ccc(Cl)cc3)c3ccc(Cl)cc3)C2)c1)C(=O)O.
What is the InChIKey of (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid?
The InChIKey is JWEUPFXHLIJZHI-INIZCTEOSA-N. The full InChI is InChI=1S/C27H26Cl2FN3O5S/c1-16(27(35)36)31-26(34)20-10-23(30)12-24(11-20)32-39(37,38)15-17-13-33(14-17)25(18-2-6-21(28)7-3-18)19-4-8-22(29)9-5-19/h2-12,16-17,25,32H,13-15H2,1H3,(H,31,34)(H,35,36)/t16-/m0/s1.
What are the key properties of (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid?
(2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid has a molecular weight of 594.49 g/mol, XLogP of 4.80, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-[[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]methylsulfonylamino]-5-fluorobenzoyl]amino]propanoic acid is sourced from PubChem (CID 66864411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).