(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 38687
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: CCC[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCC[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h3-6,8-11,17-18H,2,7,12H2,1H3,(H,21,24)(H,22,23)/t18-/m1/s1
• InChIKey: JBIJSEUVWWLFGV-GOSISDBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: Fmoc-D-Nva-OH

Database IDs

• MDL Number: MFCD00155640
• PubChem SID: 161001994
• PubChem CID: 2756112

CALCULATED PROPERTIES

• Acid pKa: 3.8590555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.367226
• LogD (pH = 7.4): 0.7781451
• Log P: 4.0124083
• Molar Refractivity: 93.7021 cm^3
• Polarizability: 37.678387 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false