(2R)-1-{6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexanoyl}pyrrolidine-2-carboxylic acid

• ChemBase ID: 126735
• Molecular Formular: C16H24N2O6
• Molecular Mass: 340.37156
• Monoisotopic Mass: 340.1634365
• SMILES: O=C(O)[C@@H]1N(C(=O)CCCCC(=O)N2[C@@H](C(=O)O)CCC2)CCC1
• Canonical SMILES: OC(=O)[C@H]1CCCN1C(=O)CCCCC(=O)N1CCC[C@@H]1C(=O)O
• InChI: InChI=1S/C16H24N2O6/c19-13(17-9-3-5-11(17)15(21)22)7-1-2-8-14(20)18-10-4-6-12(18)16(23)24/h11-12H,1-10H2,(H,21,22)(H,23,24)/t11-,12-/m1/s1
• InChIKey: HZLAWYIBLZNRFZ-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{6-[(2R)-2-carboxypyrrolidin-1-yl]-6-oxohexanoyl}pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: cphpc
• Synonyms: Ro 63-8695; CPHPC

Database IDs

• CAS Number: 224624-80-0
• PubChem SID: 162221063
• PubChem CID: 125516
• CHEMBL: 25263
• Chemspider ID: 111662
• Wikipedia Title: CPHPC

CALCULATED PROPERTIES

• Acid pKa: 3.4981468
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -3.4431949
• LogD (pH = 7.4): -6.5626493
• Log P: -0.037052475
• Molar Refractivity: 82.712 cm^3
• Polarizability: 32.37416 Å^3
• Polar Surface Area: 115.22 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true