2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoate

Systemtic Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-[[(2S)-2-azanyl-3-phenyl-propanoyl]amino]-4-methyl-pentanoate Openeye Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-pentanoate CAS Name: (2S)-2-[[(2S)-2-amino-1-oxo-3-phenylpropyl]amino]-4-methylpentanoic acid 2-(3-methyl-1-imidazol-3-iumyl)ethyl ester IUPAC Name: 2-(3-methylimidazol-3-ium-1-yl)ethyl (2S)-2-[[(2S)-2-amino-3-phenylpropanoyl]amino]-4-methylpentanoate Traditional Name: (2S)-2-[[(2S)-2-amino-3-phenyl-propanoyl]amino]-4-methyl-valeric acid 2-(3-methylimidazol-3-ium-1-yl)ethyl ester Formula: C21H31N4O3+ MolecularWeight: 387.49584

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OCCN1C=C[N+](=C1)C)NC(=O)C(CC2=CC=CC=C2)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)OCCN1C=C[N+](=C1)C)NC(=O)[C@H](CC2=CC=CC=C2)N

InChI

InChI=1S/C21H30N4O3/c1-16(2)13-19(21(27)28-12-11-25-10-9-24(3)15-25)23-20(26)18(22)14-17-7-5-4-6-8-17/h4-10,15-16,18-19H,11-14,22H2,1-3H3/p+1/t18-,19-/m0/s1