(S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid
TL;DR: (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid (CAS 922178-94-7) is a chemical compound with molecular formula C15H18F3NO4 and molecular weight 333.12 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
(3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid
Also Known As: (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid, Sitagliptin Impurity 18, Sitagliptin Impurity 41, (s)-sitagliptin n-boc-acid impurity, (S)-3-(Tert-butoxycarbonylamino)-4-(2,4,5-trifluorophenyl)butanoic acid
| Molecular Formula | C15H18F3NO4 |
|---|---|
| Molecular Weight | 333.12 g/mol |
| LogP | 3.0144 |
| Topological Polar Surface Area | 75.63 Ų |
| Hydrogen Bond Donors | 2 |
| Hydrogen Bond Acceptors | 3 |
| Rotatable Bonds | 5 |
| Exact Mass | 333.1188 |
| Heavy Atoms | 23 |
| Complexity | 599.1202 |
Chemical Identifiers
| CAS Number | 922178-94-7 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N[C@@H](CC1=CC(=C(C=C1F)F)F)CC(=O)O |
Product Overview
(S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid (CAS 922178-94-7), with molecular formula C15H18F3NO4 and molecular weight 333.12 g/mol. IUPAC: (3S)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-(2,4,5-trifluorophenyl)butanoic acid.
Chemical Property Profile of (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid
Property Insights of (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid
The XLogP value of 3.0144 indicates that (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 75.63 Ų falls within the moderate polarity range, balancing permeability and solubility for (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid. Following Lipinski's Rule of Five, (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid has 2 hydrogen bond donor(s) and 3 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)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The CAS number of (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid is 922178-94-7.
What is the molecular formula of (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The molecular formula of (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid is C15H18F3NO4.
What is the molecular weight of (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid?
The molecular weight of (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid is 333.12 g/mol.
Where can I buy (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid?
You can request a quote for (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid?
Yes, KEHONG BIO provides custom synthesis services for (S)-3-((tert-Butoxycarbonyl)amino)-4-(2,4,5-trifluorophenyl)butanoic acid and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.