(3S)-3-[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoylamino]-3-(4-propan-2-yloxyphenyl)propanoate

Systemtic Name: (3S)-3-[2-(1,3-benzoxazol-2-ylsulfanyl)ethanoylamino]-3-(4-propan-2-yloxyphenyl)propanoate Openeye Name: (3S)-3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-isopropoxyphenyl)propanoate CAS Name: (3S)-3-[[2-(1,3-benzoxazol-2-ylthio)-1-oxoethyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate IUPAC Name: (3S)-3-[[2-(1,3-benzoxazol-2-ylsulfanyl)acetyl]amino]-3-(4-propan-2-yloxyphenyl)propanoate Traditional Name: (3S)-3-[[2-(1,3-benzoxazol-2-ylthio)acetyl]amino]-3-(4-isopropoxyphenyl)propionate Formula: C21H21N2O5S- MolecularWeight: 413.46684

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)OC1=CC=C(C=C1)C(CC(=O)[O-])NC(=O)CSC2=NC3=CC=CC=C3O2

Isomeric SMILES

CC(C)OC1=CC=C(C=C1)[C@H](CC(=O)[O-])NC(=O)CSC2=NC3=CC=CC=C3O2

InChI

InChI=1S/C21H22N2O5S/c1-13(2)27-15-9-7-14(8-10-15)17(11-20(25)26)22-19(24)12-29-21-23-16-5-3-4-6-18(16)28-21/h3-10,13,17H,11-12H2,1-2H3,(H,22,24)(H,25,26)/p-1/t17-/m0/s1