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

• ChemBase ID: 39567
• Molecular Formular: C29H31NO5
• Molecular Mass: 473.56014
• Monoisotopic Mass: 473.2202231
• SMILES: c1(ccc(cc1)OC(C)(C)C)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)OC(C)(C)C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H31NO5/c1-29(2,3)35-20-15-13-19(14-16-20)17-26(27(31)32)30(4)28(33)34-18-25-23-11-7-5-9-21(23)22-10-6-8-12-24(22)25/h5-16,25-26H,17-18H2,1-4H3,(H,31,32)/t26-/m0/s1
• InChIKey: WTLSDEYZKFJXFT-SANMLTNESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 133373-24-7
• MDL Number: MFCD02684471
• PubChem SID: 161002874
• PubChem CID: 15693127

CALCULATED PROPERTIES

• Acid pKa: 3.5502422
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.8782847
• LogD (pH = 7.4): 2.4618447
• Log P: 5.821608
• Molar Refractivity: 134.3616 cm^3
• Polarizability: 53.480583 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false