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

• ChemBase ID: 39066
• Molecular Formular: C30H31NO7
• Molecular Mass: 517.56964
• Monoisotopic Mass: 517.21005234
• SMILES: c1(ccc(cc1)OCC(=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)OCC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H31NO7/c1-30(2,3)38-27(32)18-36-20-14-12-19(13-15-20)16-26(28(33)34)31-29(35)37-17-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,33,34)/t26-/m0/s1
• InChIKey: HGZSQWKDOAHSLN-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 181951-92-8
• MDL Number: MFCD07781259
• PubChem SID: 161002373
• PubChem CID: 2756198

CALCULATED PROPERTIES

• Acid pKa: 3.651353
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 3.376015
• LogD (pH = 7.4): 1.8973869
• Log P: 5.2218094
• Molar Refractivity: 140.3186 cm^3
• Polarizability: 56.079437 Å^3
• Polar Surface Area: 111.16 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false