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

• ChemBase ID: 152087
• Molecular Formular: C32H25NO4
• Molecular Mass: 487.5452
• Monoisotopic Mass: 487.17835829
• SMILES: c1ccc2c(c1)cc1ccccc1c2C[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)Cc1c2ccccc2cc2c1cccc2)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C32H25NO4/c34-31(35)30(18-28-22-11-3-1-9-20(22)17-21-10-2-4-12-23(21)28)33-32(36)37-19-29-26-15-7-5-13-24(26)25-14-6-8-16-27(25)29/h1-17,29-30H,18-19H2,(H,33,36)(H,34,35)/t30-/m0/s1
• InChIKey: OGLRHZZGDZRSHK-PMERELPUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(anthracen-9-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(anthracen-9-yl)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}propanoic acid
• Synonyms: Fmoc-3-(9-anthryl)-L-alanine; Fmoc-3-(9-anthryl)-Ala-OH; Fmoc-3-(9-蒽基)-L-丙氨酸; Fmoc-3-(9-蒽基)-Ala-OH

Database IDs

• MDL Number: MFCD00671381
• PubChem SID: 162246232; 24850433
• PubChem CID: 2761484

CALCULATED PROPERTIES

• Acid pKa: 4.076231
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.2441516
• LogD (pH = 7.4): 3.5668688
• Log P: 6.680597
• Molar Refractivity: 142.0965 cm^3
• Polarizability: 58.740456 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C32H25NO4