(S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid
TL;DR: (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid (CAS 5115-65-1) is a chemical compound with molecular formula C13H13NO4 and molecular weight 247.08 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid
Also Known As: PHT-VAL-OH, Phthaloyl-L-Valine, N-Phthaloyl-L-valine, N,N-Phthaloylvaline, (S)-N-Phthaloylvaline
| Molecular Formula | C13H13NO4 |
|---|---|
| Molecular Weight | 247.08 g/mol |
| LogP | 1.9 |
| Topological Polar Surface Area | 74.7 Ų |
| Hydrogen Bond Donors | 1 |
| Hydrogen Bond Acceptors | 4 |
| Rotatable Bonds | 3 |
| Exact Mass | 247.08446 |
| Heavy Atoms | 18 |
| Complexity | 366.0 |
Chemical Identifiers
| CAS Number | 5115-65-1 |
|---|---|
| SMILES | CC(C)[C@@H](C(=O)O)N1C(=O)C2=CC=CC=C2C1=O |
| InChIKey | UUIPGCXIZVZSEC-JTQLQIEISA-N |
Patent-Derived Application Labels
Derived from 3 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
(S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid (CAS 5115-65-1), with molecular formula C13H13NO4 and molecular weight 247.08 g/mol. IUPAC: (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoic acid.
Chemical Property Profile of (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid
Property Insights of (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid
The XLogP value of 1.9 suggests moderate lipophilicity, balancing water solubility and membrane permeability for (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid. The TPSA of 74.7 Ų falls within the moderate polarity range, balancing permeability and solubility for (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid. Following Lipinski's Rule of Five, (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid has 1 hydrogen bond donor(s) and 4 hydrogen bond acceptor(s), all within the drug-like range, suggesting favorable oral bioavailability potential.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid?
The CAS number of (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid is 5115-65-1.
What is the molecular formula of (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid?
The molecular formula of (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid is C13H13NO4.
What is the molecular weight of (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid?
The molecular weight of (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid is 247.08 g/mol.
Where can I buy (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid?
You can request a quote for (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid?
Yes, KEHONG BIO provides custom synthesis services for (S)-2-(1,3-Dioxoisoindolin-2-yl)-3-methylbutanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.