(2R,3R)-2,3-dihydroxybutanedioic acid 3-{5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydro-1H-indol-1-yl}propyl benzoate

• ChemBase ID: 289901
• Molecular Formular: C26H31N3O8
• Molecular Mass: 513.53964
• Monoisotopic Mass: 513.21111497
• SMILES: O=C(O)[C@H](O)[C@@H](O)C(=O)O.O=C(OCCCN1CCc2c1c(C#N)cc(C[C@H](N)C)c2)c1ccccc1
• Canonical SMILES: OC(=O)[C@@H]([C@H](C(=O)O)O)O.N#Cc1cc(C[C@H](N)C)cc2c1N(CCCOC(=O)c1ccccc1)CC2
• InChI: InChI=1S/C22H25N3O2.C4H6O6/c1-16(24)12-17-13-19-8-10-25(21(19)20(14-17)15-23)9-5-11-27-22(26)18-6-3-2-4-7-18;5-1(3(7)8)2(6)4(9)10/h2-4,6-7,13-14,16H,5,8-12,24H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t16-;1-,2-/m11/s1
• InChIKey: KYUCVOVGODORNE-NUFNRNBZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R)-2,3-dihydroxybutanedioic acid 3-{5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydro-1H-indol-1-yl}propyl benzoate
• IUPAC Traditional name: L(+)-tartaric acid 3-{5-[(2R)-2-aminopropyl]-7-cyano-2,3-dihydroindol-1-yl}propyl benzoate
• Synonyms: (R)-3-(5-(2-Aminopropyl)-7-cyanoindolin-1-yl)propyl benzoate (2R,3R)-2,3-dihydroxysuccinate

Database IDs

• CAS Number: 239463-85-5
• MDL Number: MFCD16038449
• PubChem SID: 180675432
• PubChem CID: 45108224

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6529756
• LogD (pH = 7.4): 1.165861
• Log P: 3.6734366
• Molar Refractivity: 108.1447 cm^3
• Polarizability: 40.84617 Å^3
• Polar Surface Area: 79.35 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95+%