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

• ChemBase ID: 39063
• Molecular Formular: C29H30N2O6
• Molecular Mass: 502.5583
• Monoisotopic Mass: 502.21038669
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H30N2O6/c1-29(2,3)37-28(35)30-19-14-12-18(13-15-19)16-25(26(32)33)31-27(34)36-17-24-22-10-6-4-8-20(22)21-9-5-7-11-23(21)24/h4-15,24-25H,16-17H2,1-3H3,(H,30,35)(H,31,34)(H,32,33)/t25-/m0/s1
• InChIKey: KVUAOWDVYMUKPE-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 174132-31-1
• MDL Number: MFCD00237007
• PubChem SID: 161002370
• PubChem CID: 2756117

CALCULATED PROPERTIES

• Acid pKa: 3.5497115
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.6687698
• LogD (pH = 7.4): 2.2526686
• Log P: 5.6126046
• Molar Refractivity: 139.4883 cm^3
• Polarizability: 54.68242 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: 95%