(2S)-2-azanyl-5-[[(2R)-3-methylsulfanyl-1-[[2-[3-methyl-1,4,8-tris(oxidanyl)naphthalen-2-yl]oxy-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid

Systemtic Name: (2S)-2-azanyl-5-[[(2R)-3-methylsulfanyl-1-[[2-[3-methyl-1,4,8-tris(oxidanyl)naphthalen-2-yl]oxy-2-oxidanylidene-ethyl]amino]-1-oxidanylidene-propan-2-yl]amino]-5-oxidanylidene-pentanoic acid Openeye Name: (2S)-2-amino-5-[[(1R)-1-(methylsulfanylmethyl)-2-oxo-2-[[2-oxo-2-[(1,4,8-trihydroxy-3-methyl-2-naphthyl)oxy]ethyl]amino]ethyl]amino]-5-oxo-pentanoic acid CAS Name: (2S)-2-amino-5-[[(2R)-3-(methylthio)-1-oxo-1-[[2-oxo-2-[(1,4,8-trihydroxy-3-methyl-2-naphthalenyl)oxy]ethyl]amino]propan-2-yl]amino]-5-oxopentanoic acid IUPAC Name: (2S)-2-amino-5-[[(2R)-3-methylsulfanyl-1-oxo-1-[[2-oxo-2-(1,4,8-trihydroxy-3-methylnaphthalen-2-yl)oxyethyl]amino]propan-2-yl]amino]-5-oxopentanoic acid Traditional Name: (2S)-2-amino-5-keto-5-[[(1R)-2-keto-2-[[2-keto-2-(1,4,8-trihydroxy-3-methyl-2-naphthoxy)ethyl]amino]-1-[(methylthio)methyl]ethyl]amino]valeric acid Formula: C22H27N3O9S MolecularWeight: 509.52948

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C2=C(C(=CC=C2)O)C(=C1OC(=O)CNC(=O)C(CSC)NC(=O)CCC(C(=O)O)N)O)O

Isomeric SMILES

CC1=C(C2=C(C(=CC=C2)O)C(=C1OC(=O)CNC(=O)[C@H](CSC)NC(=O)CC[C@@H](C(=O)O)N)O)O

InChI

InChI=1S/C22H27N3O9S/c1-10-18(29)11-4-3-5-14(26)17(11)19(30)20(10)34-16(28)8-24-21(31)13(9-35-2)25-15(27)7-6-12(23)22(32)33/h3-5,12-13,26,29-30H,6-9,23H2,1-2H3,(H,24,31)(H,25,27)(H,32,33)/t12-,13-/m0/s1