2-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidin-1-yl)acetic acid

• ChemBase ID: 39502
• Molecular Formular: C22H24N2O4
• Molecular Mass: 380.43696
• Monoisotopic Mass: 380.17360726
• SMILES: C1C(CCN(C1)CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CN1CCC(CC1)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H24N2O4/c25-21(26)13-24-11-9-15(10-12-24)23-22(27)28-14-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-8,15,20H,9-14H2,(H,23,27)(H,25,26)
• InChIKey: VLQJIWJYRZIBMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidin-1-yl)acetic acid
• IUPAC Traditional name: (4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}piperidin-1-yl)acetic acid
• Synonyms: Fmoc-4-amino-(1-carboxymethyl) piperidine; 2-(4-((((9H-Fluoren-9-yl)methoxy)carbonyl)amino)piperidin-1-yl)acetic acid

Database IDs

• CAS Number: 221352-82-5
• MDL Number: MFCD01321021
• PubChem SID: 161002809
• PubChem CID: 2756150

CALCULATED PROPERTIES

• Acid pKa: 1.280951
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.22559163
• LogD (pH = 7.4): -0.23472175
• Log P: -0.22555779
• Molar Refractivity: 105.5343 cm^3
• Polarizability: 42.159683 Å^3
• Polar Surface Area: 78.87 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%