(2S)-2-[[2-(1-adamantylcarbonylsulfanylmethyl)-3-phenyl-butanoyl]amino]propanoic acid

Systemtic Name: (2S)-2-[[2-(1-adamantylcarbonylsulfanylmethyl)-3-phenyl-butanoyl]amino]propanoic acid Openeye Name: (2S)-2-[[2-(adamantane-1-carbonylsulfanylmethyl)-3-phenyl-butanoyl]amino]propanoic acid CAS Name: (2S)-2-[[2-[[[1-adamantyl(oxo)methyl]thio]methyl]-1-oxo-3-phenylbutyl]amino]propanoic acid IUPAC Name: (2S)-2-[[2-(adamantane-1-carbonylsulfanylmethyl)-3-phenylbutanoyl]amino]propanoic acid Traditional Name: (2S)-2-[[2-[(adamantane-1-carbonylthio)methyl]-3-phenyl-butanoyl]amino]propionic acid Formula: C25H33NO4S MolecularWeight: 443.59882

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Descriptors Computed from Structure

Canonical SMILES:

CC(C1=CC=CC=C1)C(CSC(=O)C23CC4CC(C2)CC(C4)C3)C(=O)NC(C)C(=O)O

Isomeric SMILES

C[C@@H](C(=O)O)NC(=O)C(CSC(=O)C12CC3CC(C1)CC(C3)C2)C(C)C4=CC=CC=C4

InChI

InChI=1S/C25H33NO4S/c1-15(20-6-4-3-5-7-20)21(22(27)26-16(2)23(28)29)14-31-24(30)25-11-17-8-18(12-25)10-19(9-17)13-25/h3-7,15-19,21H,8-14H2,1-2H3,(H,26,27)(H,28,29)/t15?,16-,17?,18?,19?,21?,25?/m0/s1