(2S)-2-azanyl-3-[[3-(1,3-benzodioxol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-azanyl-3-[[3-(1,3-benzodioxol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]amino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-amino-3-[[1-(1,3-benzodioxol-5-ylmethyl)-2-hydroxy-2-oxo-ethyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-amino-3-[[3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-amino-3-[[3-(1,3-benzodioxol-5-yl)-1-hydroxy-1-oxopropan-2-yl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-amino-3-[(2-hydroxy-2-keto-1-piperonyl-ethyl)amino]-4-methyl-valeric acid Formula: C16H22N2O6 MolecularWeight: 338.35568

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C(C(C(=O)O)N)NC(CC1=CC2=C(C=C1)OCO2)C(=O)O

Isomeric SMILES

CC(C)C([C@@H](C(=O)O)N)NC(CC1=CC2=C(C=C1)OCO2)C(=O)O

InChI

InChI=1S/C16H22N2O6/c1-8(2)14(13(17)16(21)22)18-10(15(19)20)5-9-3-4-11-12(6-9)24-7-23-11/h3-4,6,8,10,13-14,18H,5,7,17H2,1-2H3,(H,19,20)(H,21,22)/t10?,13-,14?/m0/s1