(3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-azanylpent-4-ynoyl]amino]-2,3,4,6-tetrakis(oxidanyl)hexanoyl]amino]-3-phenyl-propanoic acid

Systemtic Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-azanylpent-4-ynoyl]amino]-2,3,4,6-tetrakis(oxidanyl)hexanoyl]amino]-3-phenyl-propanoic acid Openeye Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-aminopent-4-ynoyl]amino]-2,3,4,6-tetrahydroxy-hexanoyl]amino]-3-phenyl-propanoic acid CAS Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-amino-1-oxopent-4-ynyl]amino]-2,3,4,6-tetrahydroxy-1-oxohexyl]amino]-3-phenylpropanoic acid IUPAC Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-aminopent-4-ynoyl]amino]-2,3,4,6-tetrahydroxyhexanoyl]amino]-3-phenylpropanoic acid Traditional Name: (3S)-3-[[(2S,3R,4R,5S)-5-[[(2S)-2-aminopent-4-ynoyl]amino]-2,3,4,6-tetrahydroxy-hexanoyl]amino]-3-phenyl-propionic acid Formula: C20H27N3O8 MolecularWeight: 437.44368

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H27N3O8/c1-2-6-12(21)19(30)23-14(10-24)16(27)17(28)18(29)20(31)22-13(9-15(25)26)11-7-4-3-5-8-11/h1,3-5,7-8,12-14,16-18,24,27-29H,6,9-10,21H2,(H,22,31)(H,23,30)(H,25,26)/t12-,13-,14-,16+,17+,18-/m0/s1