(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methoxy-1H-indol-3-yl)propanoic acid

• ChemBase ID: 39240
• Molecular Formular: C27H24N2O5
• Molecular Mass: 456.48986
• Monoisotopic Mass: 456.16852188
• SMILES: c1ccc2c(c1OC)c(c[nH]2)C[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: COc1cccc2c1c(c[nH]2)C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H24N2O5/c1-33-24-12-6-11-22-25(24)16(14-28-22)13-23(26(30)31)29-27(32)34-15-21-19-9-4-2-7-17(19)18-8-3-5-10-20(18)21/h2-12,14,21,23,28H,13,15H2,1H3,(H,29,32)(H,30,31)/t23-/m0/s1
• InChIKey: MRSDXBIBJWXMPH-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methoxy-1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(4-methoxy-1H-indol-3-yl)propanoic acid
• Synonyms: Fmoc-5-methoxy-L-tryptophan

Database IDs

• MDL Number: MFCD01632013
• PubChem SID: 161002547
• PubChem CID: 56773402

CALCULATED PROPERTIES

• Acid pKa: 3.8026292
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 2.9430778
• LogD (pH = 7.4): 1.3815609
• Log P: 4.642734
• Molar Refractivity: 126.7458 cm^3
• Polarizability: 51.32306 Å^3
• Polar Surface Area: 100.65 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false