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

• ChemBase ID: 79764
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: OC(=O)C(CNC(=O)OCC1c2c(cccc2)c2c1cccc2)Cc1ccccc1
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCC(C(=O)O)Cc1ccccc1
• InChI: InChI=1S/C25H23NO4/c27-24(28)18(14-17-8-2-1-3-9-17)15-26-25(29)30-16-23-21-12-6-4-10-19(21)20-11-5-7-13-22(20)23/h1-13,18,23H,14-16H2,(H,26,29)(H,27,28)
• InChIKey: NZMKXKRMTSBQFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: 2-benzyl-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 3-Amino-2-benzylpropanoic acid, N-FMOC protected

Database IDs

• MDL Number: MFCD02258442
• PubChem SID: 162044527
• PubChem CID: 44118845

CALCULATED PROPERTIES

• Acid pKa: 4.305044
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.615101
• LogD (pH = 7.4): 1.8756092
• Log P: 4.8349247
• Molar Refractivity: 114.0531 cm^3
• Polarizability: 45.444756 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant