2-azanyl-3-[3-[2,6-bis(azanyl)hexanoyl]-2-ethanethioyl-4-pentanoyl-phenyl]propanoic acid

Systemtic Name: 2-azanyl-3-[3-[2,6-bis(azanyl)hexanoyl]-2-ethanethioyl-4-pentanoyl-phenyl]propanoic acid Openeye Name: 2-amino-3-[3-(2,6-diaminohexanoyl)-2-ethanethioyl-4-pentanoyl-phenyl]propanoic acid CAS Name: 2-amino-3-[3-(2,6-diamino-1-oxohexyl)-4-(1-oxopentyl)-2-(1-sulfanylideneethyl)phenyl]propanoic acid IUPAC Name: 2-amino-3-[3-(2,6-diaminohexanoyl)-2-ethanethioyl-4-pentanoylphenyl]propanoic acid Traditional Name: 2-amino-3-[3-(2,6-diaminohexanoyl)-2-thioacetyl-4-valeryl-phenyl]propionic acid Formula: C22H33N3O4S MolecularWeight: 435.58012

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Descriptors Computed from Structure

Canonical SMILES:

CCCCC(=O)C1=C(C(=C(C=C1)CC(C(=O)O)N)C(=S)C)C(=O)C(CCCCN)N

Isomeric SMILES

CCCCC(=O)C1=C(C(=C(C=C1)CC(C(=O)O)N)C(=S)C)C(=O)C(CCCCN)N

InChI

InChI=1S/C22H33N3O4S/c1-3-4-8-18(26)15-10-9-14(12-17(25)22(28)29)19(13(2)30)20(15)21(27)16(24)7-5-6-11-23/h9-10,16-17H,3-8,11-12,23-25H2,1-2H3,(H,28,29)