2-[2-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)carbonylamino]propanoylamino]-3-methylsulfanyl-propanoic acid

Systemtic Name: 2-[2-[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)carbonylamino]propanoylamino]-3-methylsulfanyl-propanoic acid Openeye Name: 2-[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoylamino]-3-methylsulfanyl-propanoic acid CAS Name: 2-[[2-[[(1-methyl-9H-pyrido[3,4-b]indol-3-yl)-oxomethyl]amino]-1-oxopropyl]amino]-3-(methylthio)propanoic acid IUPAC Name: 2-[2-[(1-methyl-9H-pyrido[3,4-b]indole-3-carbonyl)amino]propanoylamino]-3-methylsulfanylpropanoic acid Traditional Name: 2-[2-[(1-methyl-9H-$b-carboline-3-carbonyl)amino]propanoylamino]-3-(methylthio)propionic acid Formula: C20H22N4O4S MolecularWeight: 414.47808

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C2C(=CC(=N1)C(=O)NC(C)C(=O)NC(CSC)C(=O)O)C3=CC=CC=C3N2

Isomeric SMILES

CC1=C2C(=CC(=N1)C(=O)NC(C)C(=O)NC(CSC)C(=O)O)C3=CC=CC=C3N2

InChI

InChI=1S/C20H22N4O4S/c1-10-17-13(12-6-4-5-7-14(12)23-17)8-15(21-10)19(26)22-11(2)18(25)24-16(9-29-3)20(27)28/h4-8,11,16,23H,9H2,1-3H3,(H,22,26)(H,24,25)(H,27,28)