2-[[(2S,3R,4R,5S)-5-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-2,3,4,6-tetrakis(oxidanyl)hexanoyl]amino]-2-phenyl-ethanoic acid

Systemtic Name: 2-[[(2S,3R,4R,5S)-5-[[(2S)-2-azanyl-4-methyl-pentanoyl]amino]-2,3,4,6-tetrakis(oxidanyl)hexanoyl]amino]-2-phenyl-ethanoic acid Openeye Name: 2-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-2,3,4,6-tetrahydroxy-hexanoyl]amino]-2-phenyl-acetic acid CAS Name: 2-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-4-methyl-1-oxopentyl]amino]-2,3,4,6-tetrahydroxy-1-oxohexyl]amino]-2-phenylacetic acid IUPAC Name: 2-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-4-methylpentanoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-2-phenylacetic acid Traditional Name: 2-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-4-methyl-pentanoyl]amino]-2,3,4,6-tetrahydroxy-hexanoyl]amino]-2-phenyl-acetic acid Formula: C20H31N3O8 MolecularWeight: 441.47544

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)NC(CO)C(C(C(C(=O)NC(C1=CC=CC=C1)C(=O)O)O)O)O)N

Isomeric SMILES

CC(C)C[C@@H](C(=O)N[C@@H](CO)[C@H]([C@H]([C@@H](C(=O)NC(C1=CC=CC=C1)C(=O)O)O)O)O)N

InChI

InChI=1S/C20H31N3O8/c1-10(2)8-12(21)18(28)22-13(9-24)15(25)16(26)17(27)19(29)23-14(20(30)31)11-6-4-3-5-7-11/h3-7,10,12-17,24-27H,8-9,21H2,1-2H3,(H,22,28)(H,23,29)(H,30,31)/t12-,13-,14?,15+,16+,17-/m0/s1