(2S)-2-(1-adamantyloxycarbonylamino)-3-(3-carbamimidoylphenyl)propanoic acid hydrochloride

Systemtic Name: (2S)-2-(1-adamantyloxycarbonylamino)-3-(3-carbamimidoylphenyl)propanoic acid hydrochloride Openeye Name: (2S)-2-(1-adamantyloxycarbonylamino)-3-(3-carbamimidoylphenyl)propanoic acid hydrochloride CAS Name: (2S)-2-[[1-adamantyloxy(oxo)methyl]amino]-3-(3-carbamimidoylphenyl)propanoic acid hydrochloride IUPAC Name: (2S)-2-(1-adamantyloxycarbonylamino)-3-(3-carbamimidoylphenyl)propanoic acid hydrochloride Traditional Name: (2S)-2-(1-adamantyloxycarbonylamino)-3-(3-amidinophenyl)propionic acid hydrochloride Formula: C21H28ClN3O4 MolecularWeight: 421.91772

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)OC(=O)NC(CC4=CC=CC(=C4)C(=N)N)C(=O)O.Cl

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)OC(=O)N[C@@H](CC4=CC=CC(=C4)C(=N)N)C(=O)O.Cl

InChI

InChI=1S/C21H27N3O4.ClH/c22-18(23)16-3-1-2-12(7-16)8-17(19(25)26)24-20(27)28-21-9-13-4-14(10-21)6-15(5-13)11-21;/h1-3,7,13-15,17H,4-6,8-11H2,(H3,22,23)(H,24,27)(H,25,26);1H/t13?,14?,15?,17-,21?;/m0./s1