(2S,4S)-2-amino-4-(4,4-diphenylbutyl)pentanedioic acid

• ChemBase ID: 128144
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: c1ccc(cc1)C(CCC[C@@H](C[C@@H](C(=O)O)N)C(=O)O)c1ccccc1
• Canonical SMILES: N[C@H](C(=O)O)C[C@@H](C(=O)O)CCCC(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C21H25NO4/c22-19(21(25)26)14-17(20(23)24)12-7-13-18(15-8-3-1-4-9-15)16-10-5-2-6-11-16/h1-6,8-11,17-19H,7,12-14,22H2,(H,23,24)(H,25,26)/t17-,19-/m0/s1
• InChIKey: DWLOVDOPFJPWNE-HKUYNNGSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-2-amino-4-(4,4-diphenylbutyl)pentanedioic acid
• IUPAC Traditional name: (2S,4S)-2-amino-4-(4,4-diphenylbutyl)pentanedioic acid
• Synonyms: LY-307,452

Database IDs

• PubChem SID: 162222458
• PubChem CID: 6324634
• Wikipedia Title: LY-307,452

CALCULATED PROPERTIES

• Acid pKa: 1.9928155
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.68437785
• LogD (pH = 7.4): -1.091528
• Log P: 1.6370457
• Molar Refractivity: 99.0048 cm^3
• Polarizability: 38.964382 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true