calcium (2S)-2-[(4-chlorophenyl)methoxycarbonylamino]-3-(1H-indol-3-yl)propanoate

Systemtic Name: calcium (2S)-2-[(4-chlorophenyl)methoxycarbonylamino]-3-(1H-indol-3-yl)propanoate Openeye Name: calcium (2S)-2-[(4-chlorophenyl)methoxycarbonylamino]-3-(1H-indol-3-yl)propanoate CAS Name: calcium (2S)-2-[[(4-chlorophenyl)methoxy-oxomethyl]amino]-3-(1H-indol-3-yl)propanoate IUPAC Name: calcium (2S)-2-[(4-chlorophenyl)methoxycarbonylamino]-3-(1H-indol-3-yl)propanoate Traditional Name: calcium (2S)-2-[(4-chlorobenzyl)oxycarbonylamino]-3-(1H-indol-3-yl)propionate Formula: C38H32CaCl2N4O8 MolecularWeight: 783.66668

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])NC(=O)OCC3=CC=C(C=C3)Cl.C1=CC=C2C(=C1)C(=CN2)CC(C(=O)[O-])NC(=O)OCC3=CC=C(C=C3)Cl.[Ca+2]

Isomeric SMILES

C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])NC(=O)OCC3=CC=C(C=C3)Cl.C1=CC=C2C(=C1)C(=CN2)C[C@@H](C(=O)[O-])NC(=O)OCC3=CC=C(C=C3)Cl.[Ca+2]

InChI

InChI=1S/2C19H17ClN2O4.Ca/c2*20-14-7-5-12(6-8-14)11-26-19(25)22-17(18(23)24)9-13-10-21-16-4-2-1-3-15(13)16;/h2*1-8,10,17,21H,9,11H2,(H,22,25)(H,23,24);/q;;+2/p-2/t2*17-;/m00./s1