VUC
Summary
| Name: | melphalan |
| Synonyms: | (2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid |
| Formula: | C13 H18 Cl2 N2 O2 |
| Formal charge: | 0 |
| Formula weight: | 305.2 Da |
| Component type: | non-polymer |
Chemical Identifiers
| Program | Version | Name |
| OpenEye OEToolkits | 2.0.7 | (2~{S})-2-azanyl-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid |
Chemical Descriptors
| Type | Program | Version | Descriptor |
| InChI | InChI | 1.06 | InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1 |
| InChIKey | InChI | 1.06 | SGDBTWWWUNNDEQ-LBPRGKRZSA-N |
| SMILES_CANONICAL | CACTVS | 3.385 | N[C@@H](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O |
| SMILES | CACTVS | 3.385 | N[CH](Cc1ccc(cc1)N(CCCl)CCCl)C(O)=O |
| SMILES_CANONICAL | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1C[C@@H](C(=O)O)N)N(CCCl)CCCl |
| SMILES | OpenEye OEToolkits | 2.0.7 | c1cc(ccc1CC(C(=O)O)N)N(CCCl)CCCl |
