Methotrexate-alpha-alanine
TL;DR: Methotrexate-alpha-alanine (CAS 116819-28-4) is a chemical compound with molecular formula C23H27N9O6 and molecular weight 525.20844 g/mol, supplied by CoreyChem (Career Henan Chemical Co., Ltd.) with ISO-certified quality and global shipping.
(4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid
Also Known As: Methotrexate-alpha-alanine, Mtx-ala, (4S)-5-[[(1S)-1-carboxyethyl]amino]-4-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]-5-oxopentanoic acid, N-(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)-L-alpha-glutamyl-L-alanine, N-[4-[[(2,4-Diaminopteridin-6-yl)methyl]methylamino]benzoyl]-L-Glu-L-Ala-OH
Technical Specifications
| Molecular Formula | C23H27N9O6 |
| Molecular Weight | 525.20844 g/mol |
| XLogP | -2.1 |
| Topological Polar Surface Area (TPSA) | 240.0 Ų |
| Hydrogen Bond Donors | 6 |
| Hydrogen Bond Acceptors | 13 |
| Rotatable Bonds | 11 |
| Exact Mass | 525.20844 Da |
| Heavy Atoms | 38 |
| Complexity | 855.0 |
| SMILES | C[C@@H](C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)C1=CC=C(C=C1)N(C)CC2=CN=C3C(=N2)C(=NC(=N3)N)N |
| InChIKey | IYWOCQLKOJVCQN-NHYWBVRUSA-N |
Chemical Property Profile of Methotrexate-alpha-alanine
Property Insights of Methotrexate-alpha-alanine
The XLogP value of -2.1 indicates that Methotrexate-alpha-alanine is hydrophilic (water-soluble), making it suitable for aqueous formulations and biological assay applications. The TPSA of 240.0 Ų indicates high polarity, suggesting Methotrexate-alpha-alanine may have limited membrane permeability but good aqueous solubility. Following Lipinski's Rule of Five, Methotrexate-alpha-alanine has 6 hydrogen bond donor(s) and 13 hydrogen bond acceptor(s), which may warrant consideration for formulation optimization.
Frequently Asked Questions
What is the CAS number of Methotrexate-alpha-alanine?
The CAS number of Methotrexate-alpha-alanine is 116819-28-4.
What is the molecular formula of Methotrexate-alpha-alanine?
The molecular formula of Methotrexate-alpha-alanine is C23H27N9O6.
What is the molecular weight of Methotrexate-alpha-alanine?
The molecular weight of Methotrexate-alpha-alanine is 525.20844 g/mol.
Where can I buy Methotrexate-alpha-alanine?
You can request a quote for Methotrexate-alpha-alanine directly from CoreyChem. Contact us or email [email protected] for pricing and availability.
Does CoreyChem offer custom synthesis for Methotrexate-alpha-alanine?
Yes, CoreyChem provides custom synthesis services for Methotrexate-alpha-alanine and related compounds. Contact us with your specific requirements including quantity, purity, and timeline.