sodium (2S)-2-[(9-butylpyrido[3,4-b]indol-3-yl)carbonylamino]-4-methylsulfanyl-butanoate

Systemtic Name: sodium (2S)-2-[(9-butylpyrido[3,4-b]indol-3-yl)carbonylamino]-4-methylsulfanyl-butanoate Openeye Name: sodium (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-4-methylsulfanyl-butanoate CAS Name: sodium (2S)-2-[[(9-butyl-3-pyrido[3,4-b]indolyl)-oxomethyl]amino]-4-(methylthio)butanoate IUPAC Name: sodium (2S)-2-[(9-butylpyrido[3,4-b]indole-3-carbonyl)amino]-4-methylsulfanylbutanoate Traditional Name: sodium (2S)-2-[(9-butyl-$b-carboline-3-carbonyl)amino]-4-(methylthio)butyrate Formula: C21H24N3NaO3S MolecularWeight: 421.48833

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Descriptors Computed from Structure

Canonical SMILES:

CCCCN1C2=CC=CC=C2C3=CC(=NC=C31)C(=O)NC(CCSC)C(=O)[O-].[Na+]

Isomeric SMILES

CCCCN1C2=CC=CC=C2C3=CC(=NC=C31)C(=O)N[C@@H](CCSC)C(=O)[O-].[Na+]

InChI

InChI=1S/C21H25N3O3S.Na/c1-3-4-10-24-18-8-6-5-7-14(18)15-12-17(22-13-19(15)24)20(25)23-16(21(26)27)9-11-28-2;/h5-8,12-13,16H,3-4,9-11H2,1-2H3,(H,23,25)(H,26,27);/q;+1/p-1/t16-;/m0./s1