![dimethyl [2-(tert-butylimino)vinyl]phosphonate structure](/static/products/8583/85830-18-8.webp)
dimethyl [2-(tert-butylimino)vinyl]phosphonate
TL;DR: dimethyl [2-(tert-butylimino)vinyl]phosphonate (CAS 85830-18-8) is a chemical compound with molecular formula C38H74Cl2N8O7 and molecular weight 824.51 g/mol, supplied by Kehong Biological (Henan Kehong Biological Technology Co., Ltd.) with CRO/CDMO custom synthesis services.
N-[(2S)-6-amino-1-[[(3R,6S,9S,12S)-6-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]-3,7-dimethyloctanamide;dihydrochloride
Also Known As: dimethyl [2-(tert-butylimino)vinyl]phosphonate, D-Leucine, N2-(3,7-dimethyl-1-oxooctyl)-L-lysyl-L-lysyl-L-threonyl-L-lysyl-, cyclic (5->2)-peptide, dihydrochloride 5, Butanoic acid, 4-(((5-chloro-2-methoxy-4-nitrophenyl)sulfonyl)amino)-, D-Leucine, N2-(3,7-dimethyl-1-oxooctyl)-L-lysyl-L-lysyl-L-threonyl-L-lysyl-,cyclic (5?2)-peptide, dihydrochloride, N-(6-Amino-1-{[6-(4-aminobutyl)-2,5,8,11-tetrahydroxy-9-(1-hydroxyethyl)-3-(2-methylpropyl)-1,4,7,10-tetraazacyclohexadeca-1,4,7,10-tetraen-12-yl]imino}-1-hydroxyhexan-2-yl)-3,7-dimethyloctanimidic acid--hydrogen chloride (1/2)
| Molecular Formula | C38H74Cl2N8O7 |
|---|---|
| Molecular Weight | 824.51 g/mol |
| LogP | 2.0915 |
| Topological Polar Surface Area | 247.0 Ų |
| Hydrogen Bond Donors | 11 |
| Hydrogen Bond Acceptors | 9 |
| Rotatable Bonds | 20 |
| Exact Mass | 824.50574 |
| Heavy Atoms | 55 |
| Complexity | 1140.0 |
Chemical Identifiers
| CAS Number | 85830-18-8 |
|---|---|
| SMILES | C[C@H]([C@H]1C(=O)N[C@H](C(=O)N[C@@H](C(=O)NCCCC[C@@H](C(=O)N1)NC(=O)[C@H](CCCCN)NC(=O)CC(C)CCCC(C)C)CC(C)C)CCCCN)O.Cl.Cl |
| InChIKey | WVTAGOQWDAQDFI-JXXQEVIWSA-N |
Product Overview
dimethyl [2-(tert-butylimino)vinyl]phosphonate (CAS 85830-18-8), with molecular formula C38H74Cl2N8O7 and molecular weight 824.51 g/mol. IUPAC: N-[(2S)-6-amino-1-[[(3R,6S,9S,12S)-6-(4-aminobutyl)-9-[(1R)-1-hydroxyethyl]-3-(2-methylpropyl)-2,5,8,11-tetraoxo-1,4,7,10-tetrazacyclohexadec-12-yl]amino]-1-oxohexan-2-yl]-3,7-dimethyloctanamide;dihydrochloride.
Chemical Property Profile of dimethyl [2-(tert-butylimino)vinyl]phosphonate
Property Insights of dimethyl [2-(tert-butylimino)vinyl]phosphonate
The XLogP value of 2.0915 suggests moderate lipophilicity, balancing water solubility and membrane permeability for dimethyl [2-(tert-butylimino)vinyl]phosphonate. The TPSA of 247.0 Ų indicates high polarity, suggesting dimethyl [2-(tert-butylimino)vinyl]phosphonate may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, dimethyl [2-(tert-butylimino)vinyl]phosphonate has 11 hydrogen bond donor(s) and 9 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
Frequently Asked Questions
What is the CAS number of dimethyl [2-(tert-butylimino)vinyl]phosphonate?
The CAS number of dimethyl [2-(tert-butylimino)vinyl]phosphonate is 85830-18-8.
What is the molecular formula of dimethyl [2-(tert-butylimino)vinyl]phosphonate?
The molecular formula of dimethyl [2-(tert-butylimino)vinyl]phosphonate is C38H74Cl2N8O7.
What is the molecular weight of dimethyl [2-(tert-butylimino)vinyl]phosphonate?
The molecular weight of dimethyl [2-(tert-butylimino)vinyl]phosphonate is 824.51 g/mol.
Where can I buy dimethyl [2-(tert-butylimino)vinyl]phosphonate?
You can request a quote for dimethyl [2-(tert-butylimino)vinyl]phosphonate directly from KEHONG BIO. Contact us or email info@kehongbio.com for pricing and availability.
Does KEHONG BIO offer custom synthesis for dimethyl [2-(tert-butylimino)vinyl]phosphonate?
Yes, KEHONG BIO provides custom synthesis services for dimethyl [2-(tert-butylimino)vinyl]phosphonate and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.