(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 39555
• Molecular Formular: C27H24N2O4
• Molecular Mass: 440.49046
• Monoisotopic Mass: 440.17360726
• SMILES: c1ccc2c(c1)c(c[nH]2)C[C@H](N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(N([C@H](C(=O)O)Cc1c[nH]c2c1cccc2)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H24N2O4/c1-29(25(26(30)31)14-17-15-28-24-13-7-6-8-18(17)24)27(32)33-16-23-21-11-4-2-9-19(21)20-10-3-5-12-22(20)23/h2-13,15,23,25,28H,14,16H2,1H3,(H,30,31)/t25-/m0/s1
• InChIKey: IYEODAZATZJQGN-VWLOTQADSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-(1H-indol-3-yl)propanoic acid
• Synonyms: Fmoc-Nalpha-methyl-L-tryptophan

Database IDs

• MDL Number: MFCD02682369
• PubChem SID: 161002862
• PubChem CID: 25034162

CALCULATED PROPERTIES

• Acid pKa: 3.9574113
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.4736705
• LogD (pH = 7.4): 1.8410954
• Log P: 5.0240817
• Molar Refractivity: 125.1793 cm^3
• Polarizability: 50.666615 Å^3
• Polar Surface Area: 82.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false