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

• ChemBase ID: 136029
• Molecular Formular: C26H22N2O4
• Molecular Mass: 427.4572889
• Monoisotopic Mass: 427.15499209
• SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH][C@H](C(=O)O)Cc1c[nH]c2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C26H22N2O4/c29-25(30)24(13-16-14-27-23-12-6-5-7-17(16)23)28-26(31)32-15-22-20-10-3-1-8-18(20)19-9-2-4-11-21(19)22/h1-12,14,22,24,27H,13,15H2,(H,28,31)(H,29,30)/t24-/m0/s1/i28+1
• InChIKey: MGHMWKZOLAAOTD-NCGCNWTHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3-(1H-indol-3-yl)propanoic acid
• Synonyms: α-N-Fmoc-L-tryptophan-α-15N1; N-(9-Fluorenylmethoxycarbonyl)-L-tryptophan-α-15N; Fmoc-Trp-OH-α-15N

Database IDs

• MDL Number: MFCD01073516
• PubChem SID: 162230300
• PubChem CID: 71309551

CALCULATED PROPERTIES

• Acid pKa: 3.9221783
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.2160797
• LogD (pH = 7.4): 1.5984135
• Log P: 4.8004055
• Molar Refractivity: 120.2826 cm^3
• Polarizability: 48.821014 Å^3
• Polar Surface Area: 91.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 182-185 °C(lit.)
• Mass Shift: M+1

Product Information

• Isotopic Purity: 98 atom % 15N
• Mol. Weight: mol wt 427.46 by atom % calculation
• Empirical Formula (Hill Notation): C26H2215NNO4

DETAILS

Sigma Aldrich - 609218

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.