3-[2-azanyl-4-oxidanyl-3-(2-phenylethanoyl)phenyl]-2-[(3-methyl-2-sulfanyl-pentanoyl)amino]propanoic acid

Systemtic Name: 3-[2-azanyl-4-oxidanyl-3-(2-phenylethanoyl)phenyl]-2-[(3-methyl-2-sulfanyl-pentanoyl)amino]propanoic acid Openeye Name: 3-[2-amino-4-hydroxy-3-(2-phenylacetyl)phenyl]-2-[(3-methyl-2-sulfanyl-pentanoyl)amino]propanoic acid CAS Name: 3-[2-amino-4-hydroxy-3-(1-oxo-2-phenylethyl)phenyl]-2-[(2-mercapto-3-methyl-1-oxopentyl)amino]propanoic acid IUPAC Name: 3-[2-amino-4-hydroxy-3-(2-phenylacetyl)phenyl]-2-[(3-methyl-2-sulfanylpentanoyl)amino]propanoic acid Traditional Name: 3-[2-amino-4-hydroxy-3-(2-phenylacetyl)phenyl]-2-[(2-mercapto-3-methyl-pentanoyl)amino]propionic acid Formula: C23H28N2O5S MolecularWeight: 444.54382

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C(C(=O)NC(CC1=C(C(=C(C=C1)O)C(=O)CC2=CC=CC=C2)N)C(=O)O)S

Isomeric SMILES

CCC(C)C(C(=O)NC(CC1=C(C(=C(C=C1)O)C(=O)CC2=CC=CC=C2)N)C(=O)O)S

InChI

InChI=1S/C23H28N2O5S/c1-3-13(2)21(31)22(28)25-16(23(29)30)12-15-9-10-17(26)19(20(15)24)18(27)11-14-7-5-4-6-8-14/h4-10,13,16,21,26,31H,3,11-12,24H2,1-2H3,(H,25,28)(H,29,30)