diphenyl [(2R)-1-[(2S)-2-aminopropanoyl]piperidin-2-yl]phosphonate

• ChemBase ID: 106493
• Molecular Formular: C20H25N2O4P
• Molecular Mass: 388.397261
• Monoisotopic Mass: 388.15519392
• SMILES: C[C@H](N)C(=O)N1CCCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1
• Canonical SMILES: O=C(N1CCCC[C@H]1P(=O)(Oc1ccccc1)Oc1ccccc1)[C@@H](N)C
• InChI: InChI=1S/C20H25N2O4P/c1-16(21)20(23)22-15-9-8-14-19(22)27(24,25-17-10-4-2-5-11-17)26-18-12-6-3-7-13-18/h2-7,10-13,16,19H,8-9,14-15,21H2,1H3/t16-,19+/m0/s1
• InChIKey: ZWZNNGSIKNFQSW-QFBILLFUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: diphenyl [(2R)-1-[(2S)-2-aminopropanoyl]piperidin-2-yl]phosphonate
• IUPAC Traditional name: diphenyl (2R)-1-[(2S)-2-aminopropanoyl]piperidin-2-ylphosphonate
• Synonyms: Ala-Pipp(OPh)2; A-Pipp(OPh)2; Ala-Pipp(OPh)2

Database IDs

• PubChem SID: 162105483
• PubChem CID: 25108671

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3505191
• LogD (pH = 7.4): 2.0445623
• Log P: 3.065489
• Molar Refractivity: 103.2965 cm^3
• Polarizability: 41.28652 Å^3
• Polar Surface Area: 81.86 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 03DAP042

A specific Serine protease inhibitor for DPP-IV