(3S)-3-(1-adamantylcarbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid

Systemtic Name: (3S)-3-(1-adamantylcarbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid Openeye Name: (3S)-3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid CAS Name: (3S)-3-[[1-adamantyl(oxo)methyl]amino]-3-(1,3-benzodioxol-5-yl)propanoic acid IUPAC Name: (3S)-3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propanoic acid Traditional Name: (3S)-3-(adamantane-1-carbonylamino)-3-(1,3-benzodioxol-5-yl)propionic acid Formula: C21H25NO5 MolecularWeight: 371.4269

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Descriptors Computed from Structure

Canonical SMILES:

C1C2CC3CC1CC(C2)(C3)C(=O)NC(CC(=O)O)C4=CC5=C(C=C4)OCO5

Isomeric SMILES

C1C2CC3CC1CC(C2)(C3)C(=O)N[C@@H](CC(=O)O)C4=CC5=C(C=C4)OCO5

InChI

InChI=1S/C21H25NO5/c23-19(24)7-16(15-1-2-17-18(6-15)27-11-26-17)22-20(25)21-8-12-3-13(9-21)5-14(4-12)10-21/h1-2,6,12-14,16H,3-5,7-11H2,(H,22,25)(H,23,24)/t12?,13?,14?,16-,21?/m0/s1