(2S)-2-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]carbamoylamino]-3-phenyl-propanoate

Systemtic Name: (2S)-2-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]carbamoylamino]-3-phenyl-propanoate Openeye Name: (2S)-3-phenyl-2-[[(5S,7R)-3-(p-tolyl)-1-adamantyl]carbamoylamino]propanoate CAS Name: (2S)-2-[[[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]amino]-oxomethyl]amino]-3-phenylpropanoate IUPAC Name: (2S)-2-[[(5S,7R)-3-(4-methylphenyl)-1-adamantyl]carbamoylamino]-3-phenylpropanoate Traditional Name: (2S)-3-phenyl-2-[[(5S,7R)-3-(p-tolyl)-1-adamantyl]carbamoylamino]propionate Formula: C27H31N2O3- MolecularWeight: 431.54664

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C23CC4CC(C2)CC(C4)(C3)NC(=O)NC(CC5=CC=CC=C5)C(=O)[O-]

Isomeric SMILES

CC1=CC=C(C=C1)C23C[C@H]4C[C@@H](C2)CC(C4)(C3)NC(=O)N[C@@H](CC5=CC=CC=C5)C(=O)[O-]

InChI

InChI=1S/C27H32N2O3/c1-18-7-9-22(10-8-18)26-13-20-11-21(14-26)16-27(15-20,17-26)29-25(32)28-23(24(30)31)12-19-5-3-2-4-6-19/h2-10,20-21,23H,11-17H2,1H3,(H,30,31)(H2,28,29,32)/p-1/t20-,21+,23-,26?,27?/m0/s1