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

• ChemBase ID: 39065
• Molecular Formular: C30H32N2O6
• Molecular Mass: 516.58488
• Monoisotopic Mass: 516.22603675
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)CNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1ccc(cc1)CNC(=O)OC(C)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H32N2O6/c1-30(2,3)38-28(35)31-17-20-14-12-19(13-15-20)16-26(27(33)34)32-29(36)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: QSPDPKLGXGMDAY-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 268731-06-2; 204715-91-3
• MDL Number: MFCD02094578; MFCD01317015
• PubChem SID: 161002372
• PubChem CID: 2761481

CALCULATED PROPERTIES

• Acid pKa: 3.8194387
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 3.636086
• LogD (pH = 7.4): 2.0661616
• 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

Product Information

• Purity: >95%