2-[[2-[2,6-bis(azanyl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid

Systemtic Name: 2-[[2-[2,6-bis(azanyl)hexanoylamino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid Openeye Name: 2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanyl-propanoic acid CAS Name: 2-[[2-[(2,6-diamino-1-oxohexyl)amino]-3-(4-hydroxyphenyl)-1-oxopropyl]amino]-3-mercaptopropanoic acid IUPAC Name: 2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-sulfanylpropanoic acid Traditional Name: 2-[[2-(2,6-diaminohexanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-mercapto-propionic acid Formula: C18H28N4O5S MolecularWeight: 412.50372

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Descriptors Computed from Structure

Canonical SMILES:

C1=CC(=CC=C1CC(C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)N)O

Isomeric SMILES

C1=CC(=CC=C1CC(C(=O)NC(CS)C(=O)O)NC(=O)C(CCCCN)N)O

InChI

InChI=1S/C18H28N4O5S/c19-8-2-1-3-13(20)16(24)21-14(9-11-4-6-12(23)7-5-11)17(25)22-15(10-28)18(26)27/h4-7,13-15,23,28H,1-3,8-10,19-20H2,(H,21,24)(H,22,25)(H,26,27)