methyl (2S)-2-[[1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]-4-phenyl-piperidin-4-yl]carbonylamino]-4-methyl-pentanoate

Systemtic Name: methyl (2S)-2-[[1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]-4-phenyl-piperidin-4-yl]carbonylamino]-4-methyl-pentanoate Openeye Name: methyl (2S)-2-[[1-[(2R)-2-amino-3-sulfanyl-propanoyl]-4-phenyl-piperidine-4-carbonyl]amino]-4-methyl-pentanoate CAS Name: (2S)-2-[[[1-[(2R)-2-amino-3-mercapto-1-oxopropyl]-4-phenyl-4-piperidinyl]-oxomethyl]amino]-4-methylpentanoic acid methyl ester IUPAC Name: methyl (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoate Traditional Name: (2S)-2-[[1-[(2R)-2-amino-3-mercapto-propanoyl]-4-phenyl-isonipecotoyl]amino]-4-methyl-valeric acid methyl ester Formula: C22H33N3O4S MolecularWeight: 435.58012

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)OC)NC(=O)C1(CCN(CC1)C(=O)C(CS)N)C2=CC=CC=C2

Isomeric SMILES

CC(C)C[C@@H](C(=O)OC)NC(=O)C1(CCN(CC1)C(=O)[C@H](CS)N)C2=CC=CC=C2

InChI

InChI=1S/C22H33N3O4S/c1-15(2)13-18(20(27)29-3)24-21(28)22(16-7-5-4-6-8-16)9-11-25(12-10-22)19(26)17(23)14-30/h4-8,15,17-18,30H,9-14,23H2,1-3H3,(H,24,28)/t17-,18-/m0/s1