(3S)-3-[[(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid

Systemtic Name: (3S)-3-[[(2S)-2-azanyl-3-(4-sulfooxyphenyl)propanoyl]amino]-4-oxidanylidene-4-[[(2S)-1-oxidanyl-1-oxidanylidene-3-(4-sulfooxyphenyl)propan-2-yl]amino]butanoic acid Openeye Name: (3S)-3-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(1S)-2-hydroxy-2-oxo-1-[(4-sulfooxyphenyl)methyl]ethyl]amino]-4-oxo-butanoic acid CAS Name: (3S)-3-[[(2S)-2-amino-1-oxo-3-(4-sulfooxyphenyl)propyl]amino]-4-[[(2S)-1-hydroxy-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid IUPAC Name: (3S)-3-[[(2S)-2-amino-3-(4-sulfooxyphenyl)propanoyl]amino]-4-[[(2S)-1-hydroxy-1-oxo-3-(4-sulfooxyphenyl)propan-2-yl]amino]-4-oxobutanoic acid Traditional Name: (3S)-3-[[(2S)-2-amino-3-(4-sulfoxyphenyl)propanoyl]amino]-4-[[(1S)-2-hydroxy-2-keto-1-(4-sulfoxybenzyl)ethyl]amino]-4-keto-butyric acid Formula: C22H25N3O14S2 MolecularWeight: 619.5756

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(=O)NC(CC(=O)O)C(=O)NC(CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)O)N)OS(=O)(=O)O

Isomeric SMILES

C1=CC(=CC=C1C[C@@H](C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC2=CC=C(C=C2)OS(=O)(=O)O)C(=O)O)N)OS(=O)(=O)O

InChI

InChI=1S/C22H25N3O14S2/c23-16(9-12-1-5-14(6-2-12)38-40(32,33)34)20(28)24-17(11-19(26)27)21(29)25-18(22(30)31)10-13-3-7-15(8-4-13)39-41(35,36)37/h1-8,16-18H,9-11,23H2,(H,24,28)(H,25,29)(H,26,27)(H,30,31)(H,32,33,34)(H,35,36,37)/t16-,17-,18-/m0/s1