(2S)-1-[(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 287265
• Molecular Formular: C25H26N2O5
• Molecular Mass: 434.48434
• Monoisotopic Mass: 434.18417194
• SMILES: O=C([C@H]1N(C(=O)[C@H]2N(C(=O)OCC3c4c(c5c3cccc5)cccc4)CCC2)CCC1)O
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CCCN1C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H26N2O5/c28-23(26-13-6-12-22(26)24(29)30)21-11-5-14-27(21)25(31)32-15-20-18-9-3-1-7-16(18)17-8-2-4-10-19(17)20/h1-4,7-10,20-22H,5-6,11-15H2,(H,29,30)/t21-,22-/m0/s1
• InChIKey: VRAQFWSWKRNOGU-VXKWHMMOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2S)-1-[(9H-fluoren-9-ylmethoxy)carbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylic acid
• Synonyms: Fmoc-Pro-Pro-OH

Database IDs

• CAS Number: 129223-22-9
• PubChem SID: 180672796
• PubChem CID: 11133845

CALCULATED PROPERTIES

• Acid pKa: 3.644408
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.2016294
• LogD (pH = 7.4): -0.27289307
• Log P: 3.0541294
• Molar Refractivity: 117.2527 cm^3
• Polarizability: 46.64123 Å^3
• Polar Surface Area: 87.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%