(2R)-3-(4-aminophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 39071
• Molecular Formular: C24H22N2O4
• Molecular Mass: 402.44248
• Monoisotopic Mass: 402.15795719
• SMILES: c1(ccc(cc1)C[C@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)N
• Canonical SMILES: O=C(N[C@@H](C(=O)O)Cc1ccc(cc1)N)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C24H22N2O4/c25-16-11-9-15(10-12-16)13-22(23(27)28)26-24(29)30-14-21-19-7-3-1-5-17(19)18-6-2-4-8-20(18)21/h1-12,21-22H,13-14,25H2,(H,26,29)(H,27,28)/t22-/m1/s1
• InChIKey: VALNSJHHRPSUDO-JOCHJYFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(4-aminophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(4-aminophenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 4-Amino-D-phenylalanine, N-FMOC protected; Fmoc-4-amino-D-phenylalanine

Database IDs

• CAS Number: 214750-77-3
• MDL Number: MFCD02682658
• PubChem SID: 161002378
• PubChem CID: 40429725

CALCULATED PROPERTIES

• Acid pKa: 3.6802819
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.2625022
• LogD (pH = 7.4): 0.66725147
• Log P: 3.1446168
• Molar Refractivity: 113.8965 cm^3
• Polarizability: 44.733284 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false