(3S)-3-[(4-chloranyl-3-pyrrolidin-1-ylsulfonyl-phenyl)carbonylamino]-3-(4-methylphenyl)propanoic acid

Systemtic Name: (3S)-3-[(4-chloranyl-3-pyrrolidin-1-ylsulfonyl-phenyl)carbonylamino]-3-(4-methylphenyl)propanoic acid Openeye Name: (3S)-3-[(4-chloro-3-pyrrolidin-1-ylsulfonyl-benzoyl)amino]-3-(p-tolyl)propanoic acid CAS Name: (3S)-3-[[[4-chloro-3-(1-pyrrolidinylsulfonyl)phenyl]-oxomethyl]amino]-3-(4-methylphenyl)propanoic acid IUPAC Name: (3S)-3-[(4-chloro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]-3-(4-methylphenyl)propanoic acid Traditional Name: (3S)-3-[(4-chloro-3-pyrrolidinosulfonyl-benzoyl)amino]-3-(p-tolyl)propionic acid Formula: C21H23ClN2O5S MolecularWeight: 450.93572

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Descriptors Computed from Structure

Canonical SMILES:

CC1=CC=C(C=C1)C(CC(=O)O)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCC3

Isomeric SMILES

CC1=CC=C(C=C1)[C@H](CC(=O)O)NC(=O)C2=CC(=C(C=C2)Cl)S(=O)(=O)N3CCCC3

InChI

InChI=1S/C21H23ClN2O5S/c1-14-4-6-15(7-5-14)18(13-20(25)26)23-21(27)16-8-9-17(22)19(12-16)30(28,29)24-10-2-3-11-24/h4-9,12,18H,2-3,10-11,13H2,1H3,(H,23,27)(H,25,26)/t18-/m0/s1