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

• ChemBase ID: 38975
• Molecular Formular: C30H32N2O6
• Molecular Mass: 516.58488
• Monoisotopic Mass: 516.22603675
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)CNC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(NCc1ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H32N2O6/c1-30(2,3)38-29(36)32-26(27(33)34)16-19-12-14-20(15-13-19)17-31-28(35)37-18-25-23-10-6-4-8-21(23)22-9-5-7-11-24(22)25/h4-15,25-26H,16-18H2,1-3H3,(H,31,35)(H,32,36)(H,33,34)/t26-/m0/s1
• InChIKey: LGZKNNBERXWTJP-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-[4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-[4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}methyl)phenyl]propanoic acid
• Synonyms: 4-{[(9H-Fluoren-9-ylmethoxycarbonyl)amino]methyl}-D-phenylalanine, N-BOC protected; Boc-4-(Fmoc-aminomethyl)-L-phenylalanine

Database IDs

• CAS Number: 170157-61-6; 215302-77-5
• MDL Number: MFCD01317029; MFCD02094577
• PubChem SID: 161002282
• PubChem CID: 2761480

CALCULATED PROPERTIES

• Acid pKa: 3.9899168
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.8003442
• LogD (pH = 7.4): 2.154684
• Log P: 5.3195095
• Molar Refractivity: 142.5425 cm^3
• Polarizability: 56.53458 Å^3
• Polar Surface Area: 113.96 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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