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

• ChemBase ID: 39563
• Molecular Formular: C32H29NO5
• Molecular Mass: 507.57636
• Monoisotopic Mass: 507.20457303
• SMILES: c1(ccc(cc1)OCc1ccccc1)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(N([C@H](C(=O)O)Cc1ccc(cc1)OCc1ccccc1)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C32H29NO5/c1-33(32(36)38-21-29-27-13-7-5-11-25(27)26-12-6-8-14-28(26)29)30(31(34)35)19-22-15-17-24(18-16-22)37-20-23-9-3-2-4-10-23/h2-18,29-30H,19-21H2,1H3,(H,34,35)/t30-/m0/s1
• InChIKey: PWRIYHZWFNFNDD-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-[4-(benzyloxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: (2S)-3-[4-(benzyloxy)phenyl]-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• Synonyms: Fmoc-Nalpha-methyl-O-benzyl-L-tyrosine

Database IDs

• MDL Number: MFCD00270746
• PubChem SID: 161002870
• PubChem CID: 11762920

CALCULATED PROPERTIES

• Acid pKa: 3.6818788
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.675809
• LogD (pH = 7.4): 3.179438
• Log P: 6.492121
• Molar Refractivity: 145.1686 cm^3
• Polarizability: 57.557957 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false