(2S)-3-(4-tert-butylphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 77321
• Molecular Formular: C28H29NO4
• Molecular Mass: 443.53416
• Monoisotopic Mass: 443.20965841
• SMILES: N(C(=O)OCC1c2c(cccc2)c2c1cccc2)[C@@H](Cc1ccc(cc1)C(C)(C)C)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C28H29NO4/c1-28(2,3)19-14-12-18(13-15-19)16-25(26(30)31)29-27(32)33-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,29,32)(H,30,31)/t25-/m0/s1
• InChIKey: OKEORFXNCSRZFL-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-tert-butylphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-tert-butylphenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: 4-tert-Butyl-D-phenylalanine, N-FMOC protected

Database IDs

• CAS Number: 252049-14-2
• MDL Number: MFCD02094467
• PubChem SID: 162042194
• PubChem CID: 2761486

CALCULATED PROPERTIES

• Acid pKa: 4.0117717
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.7485166
• LogD (pH = 7.4): 3.0944207
• Log P: 6.2467
• Molar Refractivity: 127.862 cm^3
• Polarizability: 50.8974 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: Irritant