methyl (2S)-2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate

Systemtic Name: methyl (2S)-2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate Openeye Name: methyl (2S)-2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate CAS Name: (2S)-2-[[1-adamantyloxy(oxo)methyl]amino]-3-(4-carbamimidoylphenyl)propanoic acid methyl ester IUPAC Name: methyl (2S)-2-(1-adamantyloxycarbonylamino)-3-(4-carbamimidoylphenyl)propanoate Traditional Name: (2S)-2-(1-adamantyloxycarbonylamino)-3-(4-amidinophenyl)propionic acid methyl ester Formula: C22H29N3O4 MolecularWeight: 399.48336

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Descriptors Computed from Structure

Canonical SMILES:

COC(=O)C(CC1=CC=C(C=C1)C(=N)N)NC(=O)OC23CC4CC(C2)CC(C4)C3

Isomeric SMILES

COC(=O)[C@H](CC1=CC=C(C=C1)C(=N)N)NC(=O)OC23CC4CC(C2)CC(C4)C3

InChI

InChI=1S/C22H29N3O4/c1-28-20(26)18(9-13-2-4-17(5-3-13)19(23)24)25-21(27)29-22-10-14-6-15(11-22)8-16(7-14)12-22/h2-5,14-16,18H,6-12H2,1H3,(H3,23,24)(H,25,27)/t14?,15?,16?,18-,22?/m0/s1