Ambamustine
ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate
Also Known As: Ambamustine|ambamustina|Ambamustine [INN]|ambamustinum|ptt119|Ptt-119|PTT.119|J2.420.223B|33868-EP2275420A1|33868-EP2295055A2|33868-EP2295416A2|33868-EP2298748A2|33868-EP2298764A1|33868-EP2298765A1|33868-EP2305642A2|33868-EP2311453A1|33868-EP2311808A1|33868-EP2311829A1|N-(3-(m-(Bis(2-chloroethyl)amino)phenyl)-N-(3-(p-fluorophenyl)-L-alanyl)-L-alanyl)-L-methionine, ethyl ester|ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate|3-(4-fluorophenyl)Ala-3-(3-bis(2-chloroethyl)aminophenyl)Ala-Met ethyl ester|4-Fluoro-L-Phe-3-[bis(2-chloroethyl)amino]-L-Phe-L-Met-OEt|3-(4-fluorophenyl)alanyl-3-(3-bis(2-chloroethyl)aminophenyl)alanyl-methionine ethyl ester|ethyl 4-fluoro-L-phenylalanyl-3-[bis(2-chloroethyl)amino]-L-phenylalanyl-L-methioninate|Ethyl 4-fluorophenylalanyl-3-[bis(2-chloroethyl)amino]phenylalanylmethioninate|3-(p-fluorophenyl)-l-alanyl-3-[m-bis(2-chloroethyl)aminophenyl]-l-alanyl-l-methionine ethyl ester|ETHYL (2S)-2-[(2S)-2-[(2S)-2-AMINO-3-(4-FLUOROPHENYL)PROPANAMIDO]-3-{3-[BIS(2-CHLOROETHYL)AMINO]PHENYL}PROPANAMIDO]-4-(METHYLSULFANYL)BUTANOATE|L-Methionine,4-fluoro-L-phenylalanyl-3-[bis(2-chloroethyl)amino]-L-phenylalanyl-, ethylester
| Molecular Formula | C29H39Cl2FN4O4S |
|---|---|
| Molecular Weight | 628.2053 g/mol |
| LogP | 4.7 |
| Topological Polar Surface Area | 139.0 Ų |
| Hydrogen Bond Donors | 3 |
| Hydrogen Bond Acceptors | 8 |
| Rotatable Bonds | 19 |
| Exact Mass | 628.2053 |
| Monoisotopic Mass | 628.2053 |
| Heavy Atoms | 41 |
| Complexity | 788.0 |
Chemical Identifiers
| CAS Number | 85754-59-2 |
|---|---|
| SMILES | CCOC(=O)[C@H](CCSC)NC(=O)[C@H](CC1=CC(=CC=C1)N(CCCl)CCCl)NC(=O)[C@H](CC2=CC=C(C=C2)F)N |
| InChIKey | XPGDODOEEWLHOI-GSDHBNRESA-N |
Patent-Derived Application Labels
Derived from 9 IPC patent classification(s) across the SureChEMBL global patent database.
Product Overview
Ambamustine (CAS 85754-59-2), with molecular formula C29H39Cl2FN4O4S and molecular weight 628.2053 g/mol. IUPAC: ethyl (2S)-2-[[(2S)-2-[[(2S)-2-amino-3-(4-fluorophenyl)propanoyl]amino]-3-[3-[bis(2-chloroethyl)amino]phenyl]propanoyl]amino]-4-methylsulfanylbutanoate.