(2S,6S)-6-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]-octan-2-yl-amino]-3-oxidanylidene-heptanedioic acid

Systemtic Name: (2S,6S)-6-azanyl-2-[[(2R)-2-azanyl-3-sulfanyl-propanoyl]-octan-2-yl-amino]-3-oxidanylidene-heptanedioic acid Openeye Name: (2S,6S)-6-amino-2-[[(2R)-2-amino-3-sulfanyl-propanoyl]-(1-methylheptyl)amino]-3-oxo-heptanedioic acid CAS Name: (2S,6S)-6-amino-2-[[(2R)-2-amino-3-mercapto-1-oxopropyl]-octan-2-ylamino]-3-oxoheptanedioic acid IUPAC Name: (2S,6S)-6-amino-2-[[(2R)-2-amino-3-sulfanylpropanoyl]-octan-2-ylamino]-3-oxoheptanedioic acid Traditional Name: (2S,6S)-6-amino-2-[[(2R)-2-amino-3-mercapto-propanoyl]-(1-methylheptyl)amino]-3-keto-pimelic acid Formula: C18H33N3O6S MolecularWeight: 419.53612

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCC(C)N(C(C(=O)CCC(C(=O)O)N)C(=O)O)C(=O)C(CS)N

Isomeric SMILES

CCCCCCC(C)N([C@@H](C(=O)CC[C@@H](C(=O)O)N)C(=O)O)C(=O)[C@H](CS)N

InChI

InChI=1S/C18H33N3O6S/c1-3-4-5-6-7-11(2)21(16(23)13(20)10-28)15(18(26)27)14(22)9-8-12(19)17(24)25/h11-13,15,28H,3-10,19-20H2,1-2H3,(H,24,25)(H,26,27)/t11?,12-,13-,15-/m0/s1