2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-methyl-pentanoic acid

Systemtic Name: 2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-methyl-pentanoic acid Openeye Name: 2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-methyl-pentanoic acid CAS Name: 2-[[[4-(1,3-benzothiazol-2-yl)-2-methylanilino]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: 2-[[4-(1,3-benzothiazol-2-yl)-2-methylphenyl]carbamoylamino]-4-methylpentanoic acid Traditional Name: 2-[[4-(1,3-benzothiazol-2-yl)-2-methyl-phenyl]carbamoylamino]-4-methyl-valeric acid Formula: C21H23N3O3S MolecularWeight: 397.49062

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Descriptors Computed from Structure

Canonical SMILES:

CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)NC(=O)NC(CC(C)C)C(=O)O

Isomeric SMILES

CC1=C(C=CC(=C1)C2=NC3=CC=CC=C3S2)NC(=O)NC(CC(C)C)C(=O)O

InChI

InChI=1S/C21H23N3O3S/c1-12(2)10-17(20(25)26)24-21(27)23-15-9-8-14(11-13(15)3)19-22-16-6-4-5-7-18(16)28-19/h4-9,11-12,17H,10H2,1-3H3,(H,25,26)(H2,23,24,27)