(2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-phenyl]carbonylamino]-3-(1H-imidazol-5-yl)propanoic acid

Systemtic Name: (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-phenyl]carbonylamino]-3-(1H-imidazol-5-yl)propanoic acid Openeye Name: (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-benzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid CAS Name: (2S)-2-[[[3-[bis(2-chloroethyl)amino]-4-methylphenyl]-oxomethyl]amino]-3-(1H-imidazol-5-yl)propanoic acid IUPAC Name: (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid Traditional Name: (2S)-2-[[3-[bis(2-chloroethyl)amino]-4-methyl-benzoyl]amino]-3-(1H-imidazol-5-yl)propionic acid Formula: C18H22Cl2N4O3 MolecularWeight: 413.29828

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=C(C=C1)C(=O)NC(CC2=CN=CN2)C(=O)O)N(CCCl)CCCl

Isomeric SMILES

CC1=C(C=C(C=C1)C(=O)N[C@@H](CC2=CN=CN2)C(=O)O)N(CCCl)CCCl

InChI

InChI=1S/C18H22Cl2N4O3/c1-12-2-3-13(8-16(12)24(6-4-19)7-5-20)17(25)23-15(18(26)27)9-14-10-21-11-22-14/h2-3,8,10-11,15H,4-7,9H2,1H3,(H,21,22)(H,23,25)(H,26,27)/t15-/m0/s1