Ambamustine (CHEM137192)
| Record Information | |||||||||
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| Version | 1.0 | ||||||||
| Creation Date | 2026-04-15 17:37:17 UTC | ||||||||
| Update Date | 2026-08-22 09:13:07 UTC | ||||||||
| Accession Number | CHEM137192 | ||||||||
| Identification | |||||||||
| Common Name | Ambamustine | ||||||||
| Class | Small Molecule | ||||||||
| Description | Ambamustine belongs to the amino acids, peptides, and analogues, a subclass of carboxylic acids and derivatives within the organic compounds. It has the chemical formula C29H39Cl2FN4O4S. With an average molecular weight of 629.61 g/mol, Ambamustine is a heavy molecule. | ||||||||
| Contaminant Sources | Not Available | ||||||||
| Contaminant Type | Not Available | ||||||||
| Chemical Structure |  | ||||||||
| Synonyms | Not Available | ||||||||
| Chemical Formula | C29H39Cl2FN4O4S | ||||||||
| Average Molecular Mass | 629.610 g/mol | ||||||||
| Monoisotopic Mass | 628.205 g/mol | ||||||||
| CAS Registry Number | 85754-59-2 | ||||||||
| IUPAC Name | ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate | ||||||||
| Traditional Name | Not Available | ||||||||
| SMILES | CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@@H](N)CC1=CC=C(F)C=C1 | ||||||||
| InChI Identifier | InChI=1S/C29H39Cl2FN4O4S/c1-3-40-29(39)25(11-16-41-2)34-28(38)26(35-27(37)24(33)18-20-7-9-22(32)10-8-20)19-21-5-4-6-23(17-21)36(14-12-30)15-13-31/h4-10,17,24-26H,3,11-16,18-19,33H2,1-2H3,(H,34,38)(H,35,37)/t24-,25-,26-/m0/s1 | ||||||||
| InChI Key | XPGDODOEEWLHOI-GSDHBNRESA-N | ||||||||
| Chemical Taxonomy | |||||||||
| Classification | Not classified | ||||||||
| Biological Properties | |||||||||
| Status | Detected and Not Quantified | ||||||||
| Origin | Not Available | ||||||||
| Cellular Locations | Not Available | ||||||||
| Biofluid Locations | Not Available | ||||||||
| Tissue Locations | Not Available | ||||||||
| Pathways | Not Available | ||||||||
| Applications | Not Available | ||||||||
| Biological Roles | Not Available | ||||||||
| Chemical Roles | Not Available | ||||||||
| Physical Properties | |||||||||
| State | Not Available | ||||||||
| Appearance | Not Available | ||||||||
| Experimental Properties |
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| Predicted Properties | Not Available | ||||||||
| Spectra | |||||||||
| Spectra |
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| Toxicity Profile | |||||||||
| Route of Exposure | Not Available | ||||||||
| Mechanism of Toxicity | Not Available | ||||||||
| Metabolism | Not Available | ||||||||
| Toxicity Values | Not Available | ||||||||
| Lethal Dose | Not Available | ||||||||
| Carcinogenicity (IARC Classification) | Not Available | ||||||||
| Uses/Sources | Not Available | ||||||||
| Minimum Risk Level | Not Available | ||||||||
| Health Effects | Not Available | ||||||||
| Symptoms | Not Available | ||||||||
| Treatment | Not Available | ||||||||
| Concentrations | |||||||||
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| Identifiers | Not Available | ||||||||
| References | |||||||||
| Synthesis Reference | Not Available | ||||||||
| MSDS | Not Available | ||||||||
| General References | Not Available | ||||||||
