Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester
TL;DR: Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester (CAS 1562-90-9) is a chemical compound with molecular formula C25H40N6O9 and molecular weight 568.29 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
methyl (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2,3-dihydropyrrol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate
Also Known As: Boc-cyclo(asp-pro-asn-lys)ome, 3-(1-Benzyl-1,2,3-triazol-4-yl)acrolein, Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester, methyl (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2,3-dihydropyrrol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate, methyl(3s)-4-[(2s)-2-{[(2s)-4-amino-1-{[(2s)-6-amino-1-oxohexan-2-yl]amino}-1,4-dioxobutan-2-yl]carbamoyl}-2,3-dihydro-1h-pyrrol-1-yl]-3-[(tert-butoxycarbonyl)amino]-4-oxobutanoate(non-preferred name)
| Molecular Formula | C25H40N6O9 |
|---|---|
| Molecular Weight | 568.29 g/mol |
| LogP | -1.9 |
| Topological Polar Surface Area | 229.0 Ų |
| Hydrogen Bond Donors | 5 |
| Hydrogen Bond Acceptors | 10 |
| Rotatable Bonds | 18 |
| Exact Mass | 568.2857 |
| Heavy Atoms | 40 |
| Complexity | 978.0 |
Chemical Identifiers
| CAS Number | 1562-90-9 |
|---|---|
| SMILES | CC(C)(C)OC(=O)N[C@@H](CC(=O)OC)C(=O)N1C=CC[C@H]1C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CCCCN)C=O |
| InChIKey | AVKMUWOZHZOMPQ-XSLAGTTESA-N |
Product Overview
Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester (CAS 1562-90-9), with molecular formula C25H40N6O9 and molecular weight 568.29 g/mol. IUPAC: methyl (3S)-4-[(2S)-2-[[(2S)-4-amino-1-[[(2S)-6-amino-1-oxohexan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamoyl]-2,3-dihydropyrrol-1-yl]-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxobutanoate.
Chemical Property Profile of Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester
Property Insights of Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester
The XLogP value of -1.9 indicates that Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 229.0 Ų indicates high polarity, suggesting Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester has 5 hydrogen bond donor(s) and 10 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester?
The CAS number of Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester is 1562-90-9.
What is the molecular formula of Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester?
The molecular formula of Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester is C25H40N6O9.
What is the molecular weight of Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester?
The molecular weight of Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester is 568.29 g/mol.
Where can I buy Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester?
You can request a quote for Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester?
Yes, KEHONG BIO provides custom synthesis services for Butyloxycarbonyl-cyclo(aspartyl-prolyl-asparaginyl-lysyl) methyl ester and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.