3-ethanoylsulfanyl-2-methyl-propanoate; [2-(pentan-3-ylamino)-3-phenyl-propyl]oxidanium

Systemtic Name: 3-ethanoylsulfanyl-2-methyl-propanoate; [2-(pentan-3-ylamino)-3-phenyl-propyl]oxidanium Openeye Name: 3-acetylsulfanyl-2-methyl-propanoate; [2-(1-ethylpropylamino)-3-phenyl-propyl]oxonium CAS Name: 3-(acetylthio)-2-methylpropanoate; [2-(pentan-3-ylamino)-3-phenylpropyl]oxonium IUPAC Name: 3-acetylsulfanyl-2-methylpropanoate; [2-(pentan-3-ylamino)-3-phenylpropyl]oxidanium Traditional Name: 3-(acetylthio)-2-methyl-propionate; [2-(1-ethylpropylamino)-3-phenyl-propyl]oxonium Formula: C20H33NO4S MolecularWeight: 383.54532

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Descriptors Computed from Structure

Canonical SMILES:

CCC(CC)NC(CC1=CC=CC=C1)C[OH2+].CC(CSC(=O)C)C(=O)[O-]

Isomeric SMILES

CCC(CC)NC(CC1=CC=CC=C1)C[OH2+].CC(CSC(=O)C)C(=O)[O-]

InChI

InChI=1S/C14H23NO.C6H10O3S/c1-3-13(4-2)15-14(11-16)10-12-8-6-5-7-9-12;1-4(6(8)9)3-10-5(2)7/h5-9,13-16H,3-4,10-11H2,1-2H3;4H,3H2,1-2H3,(H,8,9)