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

• ChemBase ID: 39070
• Molecular Formular: C31H34N2O7
• Molecular Mass: 546.61086
• Monoisotopic Mass: 546.23660144
• SMILES: c1(ccc(cc1)OCCNC(=O)OC(C)(C)C)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)OCCNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C31H34N2O7/c1-31(2,3)40-29(36)32-16-17-38-21-14-12-20(13-15-21)18-27(28(34)35)33-30(37)39-19-26-24-10-6-4-8-22(24)23-9-5-7-11-25(23)26/h4-15,26-27H,16-19H2,1-3H3,(H,32,36)(H,33,37)(H,34,35)/t27-/m0/s1
• InChIKey: BQFZEDGXSYOUAW-MHZLTWQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[4-(2-{[(tert-butoxy)carbonyl]amino}ethoxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-{2-[(tert-butoxycarbonyl)amino]ethoxy}phenyl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-4-[2-(Boc-amino)ethoxy]-L-phenylalanine

Database IDs

• MDL Number: MFCD07781260
• PubChem SID: 161002377
• PubChem CID: 17040149

CALCULATED PROPERTIES

• Acid pKa: 3.6287851
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.371504
• LogD (pH = 7.4): 1.9063089
• Log P: 5.2390857
• Molar Refractivity: 148.4821 cm^3
• Polarizability: 59.05957 Å^3
• Polar Surface Area: 123.19 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false