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

Systemtic Name: (2S)-2-[[1-[(2R)-2-azanyl-3-sulfanyl-propanoyl]-4-phenyl-piperidin-4-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[1-[(2R)-2-amino-3-sulfanyl-propanoyl]-4-phenyl-piperidine-4-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[[1-[(2R)-2-amino-3-mercapto-1-oxopropyl]-4-phenyl-4-piperidinyl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[1-[(2R)-2-amino-3-sulfanylpropanoyl]-4-phenylpiperidine-4-carbonyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[1-[(2R)-2-amino-3-mercapto-propanoyl]-4-phenyl-isonipecotoyl]amino]-4-methyl-valeric acid Formula: C21H31N3O4S MolecularWeight: 421.55354

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C21H31N3O4S/c1-14(2)12-17(19(26)27)23-20(28)21(15-6-4-3-5-7-15)8-10-24(11-9-21)18(25)16(22)13-29/h3-7,14,16-17,29H,8-13,22H2,1-2H3,(H,23,28)(H,26,27)/t16-,17-/m0/s1