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2-[(2S)-2-azanyl-3-(3-iodanyl-2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[(2S)-2-azanyl-3-(3-iodanyl-2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

Systemtic Name:2-[(2S)-2-azanyl-3-(3-iodanyl-2,6-dimethyl-4-oxidanyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Openeye Name:2-[(2S)-2-amino-3-(4-hydroxy-3-iodo-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CAS Name:2-[(2S)-2-amino-3-(4-hydroxy-3-iodo-2,6-dimethylphenyl)-1-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
IUPAC Name:2-[(2S)-2-amino-3-(4-hydroxy-3-iodo-2,6-dimethylphenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Traditional Name:2-[(2S)-2-amino-3-(4-hydroxy-3-iodo-2,6-dimethyl-phenyl)propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
Formula: C21H23IN2O4
MolecularWeight: 494.32279
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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC(=C(C(=C1CC(C(=O)N2CC3=CC=CC=C3CC2C(=O)O)N)C)I)O


Isomeric SMILES

CC1=CC(=C(C(=C1C[C@@H](C(=O)N2CC3=CC=CC=C3CC2C(=O)O)N)C)I)O


InChI

InChI=1S/C21H23IN2O4/c1-11-7-18(25)19(22)12(2)15(11)9-16(23)20(26)24-10-14-6-4-3-5-13(14)8-17(24)21(27)28/h3-7,16-17,25H,8-10,23H2,1-2H3,(H,27,28)/t16-,17?/m0/s1


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