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

Systemtic Name: 2-azanyl-3-[3-[2,6-bis(azanyl)hexanoyl]-4-pentanoyl-2-sulfanyl-phenyl]propanoic acid Openeye Name: 2-amino-3-[3-(2,6-diaminohexanoyl)-4-pentanoyl-2-sulfanyl-phenyl]propanoic acid CAS Name: 2-amino-3-[3-(2,6-diamino-1-oxohexyl)-2-mercapto-4-(1-oxopentyl)phenyl]propanoic acid IUPAC Name: 2-amino-3-[3-(2,6-diaminohexanoyl)-4-pentanoyl-2-sulfanylphenyl]propanoic acid Traditional Name: 2-amino-3-[3-(2,6-diaminohexanoyl)-2-mercapto-4-valeryl-phenyl]propionic acid Formula: C20H31N3O4S MolecularWeight: 409.54284

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

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

InChI

InChI=1S/C20H31N3O4S/c1-2-3-7-16(24)13-9-8-12(11-15(23)20(26)27)19(28)17(13)18(25)14(22)6-4-5-10-21/h8-9,14-15,28H,2-7,10-11,21-23H2,1H3,(H,26,27)