Boc-vala methyl ester
TL;DR: Boc-vala methyl ester (CAS 130378-94-8) is a chemical compound with molecular formula C74H133N15O18 and molecular weight 1519.9954 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
methyl (2S,5S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]propanoyl]amino]-4-methylpentanoyl]amino]-2,7-dimethyl-5-[[(2S)-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]propanoyl]amino]-4-oxooctanoate
Also Known As: Boc-vala methyl ester, 3-Deaza-cpe-U, Boc-(Val-Ala-Leu-Aib-Val-Ala-Leu)2-Aib-OMe, Boc-val-ala-leu-aib-val-ala-leu-(val-ala-leu-aib)(2) methyl ester, N-tert-Butyloxycarbonyl-valyl-alanyl-leucyl-aminoisobutyryl-valyl-alanyl-leucyl(valyl-alanyl-leucyl-aminoisobutyryl)(2) methyl ester
Technical Specifications
| Molecular Formula | C74H133N15O18 |
| Molecular Weight | 1519.9954 g/mol |
| XLogP | 6.2 |
| Topological Polar Surface Area (TPSA) | 491.0 Ų |
| Hydrogen Bond Donors | 14 |
| Hydrogen Bond Acceptors | 20 |
| Rotatable Bonds | 45 |
| Exact Mass | 1519.9954 Da |
| Heavy Atoms | 107 |
| Complexity | 3120.0 |
| SMILES | C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N(C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)N)[C@@](C)(CC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)OC(C)(C)C)C(=O)OC)NC(=O)[C@H](C(C)C)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@H](C(C)C)NC(=O)C(C)(C)N |
| InChIKey | NMDCFIUFBQNWOC-WBTSDLPUSA-N |
Chemical Property Profile of Boc-vala methyl ester
Property Insights of Boc-vala methyl ester
The XLogP value of 6.2 indicates that Boc-vala methyl ester is lipophilic (fat-soluble), which may influence its absorption, distribution, and formulation strategy. The TPSA of 491.0 Ų indicates high polarity, suggesting Boc-vala methyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Boc-vala methyl ester has 14 hydrogen bond donor(s) and 20 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Boc-vala methyl ester?
The CAS number of Boc-vala methyl ester is 130378-94-8.
What is the molecular formula of Boc-vala methyl ester?
The molecular formula of Boc-vala methyl ester is C74H133N15O18.
What is the molecular weight of Boc-vala methyl ester?
The molecular weight of Boc-vala methyl ester is 1519.9954 g/mol.
Where can I buy Boc-vala methyl ester?
You can request a quote for Boc-vala methyl ester directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Boc-vala methyl ester?
Yes, CoreyChem provides custom synthesis services for Boc-vala methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.