About (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate
(2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate (PubChem CID 157214986) has the molecular formula C25H40N2O6S2
and a molecular weight of 528.74 g/mol. Its IUPAC name is (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate.
Molecular Properties
| Compound Name | (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate |
|---|
| PubChem CID | 157214986 |
|---|
| Molecular Formula | C25H40N2O6S2 |
|---|
| Molecular Weight | 528.74 g/mol |
|---|
| Exact Mass | 528.23 |
|---|
| IUPAC Name | (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate |
|---|
| SMILES | CC(C)C[C@@H](N)C(=O)O.CC(C)C[C@@H](NS(=O)(=O)Cc1ccc2sccc2c1)C(=O)OC(C)(C)C |
|---|
| InChI | InChI=1S/C19H27NO4S2.C6H13NO2/c1-13(2)10-16(18(21)24-19(3,4)5)20-26(22,23)12-14-6-7-17-15(11-14)8-9-25-17;1-4(2)3-5(7)6(8)9/h6-9,11,13,16,20H,10,12H2,1-5H3;4-5H,3,7H2,1-2H3,(H,8,9)/t16-;5-/m11/s1 |
|---|
| InChIKey | ASHSKRQBUHMJMX-RZYGVABSSA-N |
|---|
| XLogP | 4.52 |
|---|
| TPSA | 135.79 Ų |
|---|
| H-Bond Donors | 3 |
|---|
| H-Bond Acceptors | 7 |
|---|
| Rotatable Bonds | 10 |
|---|
| Heavy Atoms | 35 |
|---|
| Complexity | — |
|---|
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 528.74 |
| LogP ≤ 5 | 4.52 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 7 |
Analyze (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate 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 (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate?
The IUPAC name of (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate (CID 157214986) is (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate.
What is the SMILES notation for (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate?
The canonical SMILES for (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate is CC(C)C[C@@H](N)C(=O)O.CC(C)C[C@@H](NS(=O)(=O)Cc1ccc2sccc2c1)C(=O)OC(C)(C)C.
What is the InChIKey of (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate?
The InChIKey is ASHSKRQBUHMJMX-RZYGVABSSA-N. The full InChI is InChI=1S/C19H27NO4S2.C6H13NO2/c1-13(2)10-16(18(21)24-19(3,4)5)20-26(22,23)12-14-6-7-17-15(11-14)8-9-25-17;1-4(2)3-5(7)6(8)9/h6-9,11,13,16,20H,10,12H2,1-5H3;4-5H,3,7H2,1-2H3,(H,8,9)/t16-;5-/m11/s1.
What are the key properties of (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate?
(2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate has a molecular weight of 528.74 g/mol, XLogP of 4.52, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-4-methylpentanoic acid;tert-butyl (2R)-2-(1-benzothiophen-5-ylmethylsulfonylamino)-4-methylpentanoate is sourced from PubChem (CID 157214986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).