2-[(3S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoic acid

Systemtic Name: 2-[(3S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxidanylidene-2,3-dihydro-1,5-benzothiazepin-5-yl]ethanoic acid Openeye Name: 2-[(3S)-3-(tert-butoxycarbonylamino)-8-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid CAS Name: 2-[(3S)-8-methyl-3-[[(2-methylpropan-2-yl)oxy-oxomethyl]amino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid IUPAC Name: 2-[(3S)-8-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid Traditional Name: 2-[(3S)-3-(tert-butoxycarbonylamino)-4-keto-8-methyl-2,3-dihydro-1,5-benzothiazepin-5-yl]acetic acid Formula: C17H22N2O5S MolecularWeight: 366.43198

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC2=C(C=C1)N(C(=O)C(CS2)NC(=O)OC(C)(C)C)CC(=O)O

Isomeric SMILES

CC1=CC2=C(C=C1)N(C(=O)[C@@H](CS2)NC(=O)OC(C)(C)C)CC(=O)O

InChI

InChI=1S/C17H22N2O5S/c1-10-5-6-12-13(7-10)25-9-11(15(22)19(12)8-14(20)21)18-16(23)24-17(2,3)4/h5-7,11H,8-9H2,1-4H3,(H,18,23)(H,20,21)/t11-/m1/s1