(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-diphenylpropanoic acid

• ChemBase ID: 39102
• Molecular Formular: C30H25NO4
• Molecular Mass: 463.5238
• Monoisotopic Mass: 463.17835829
• SMILES: [C@H](C(c1ccccc1)c1ccccc1)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](C(c1ccccc1)c1ccccc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C30H25NO4/c32-29(33)28(27(20-11-3-1-4-12-20)21-13-5-2-6-14-21)31-30(34)35-19-26-24-17-9-7-15-22(24)23-16-8-10-18-25(23)26/h1-18,26-28H,19H2,(H,31,34)(H,32,33)/t28-/m0/s1
• InChIKey: PENQOTJCVODUQU-NDEPHWFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-diphenylpropanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-3,3-diphenylpropanoic acid
• Synonyms: 3,3-Diphenyl-D-alanine, N-FMOC protected; Fmoc-L-3,3-diphenylalanine; Fmoc-β,β-diphenyl-Ala-OH; N-(9-Fluorenylmethoxycarbonyl)-β-phenyl-L-phenylalanine; Fmoc-3,3-diphenyl-L-alanine; Fmoc-β-phenyl-Phe-OH; Fmoc-beta-phenyl-Phe-OH; Fmoc-beta,beta-diphenyl-Ala-OH; N-Fmoc-3,3-diphenyl-L-alanine; N-(9-芴甲氧羰基)-β-苯基-L-苯丙氨酸; Fmoc-L-3,3-二苯基丙氨酸; N-Fmoc-3,3-联苯基-L-丙氨酸

Database IDs

• CAS Number: 189937-46-0; 201484-50-6
• MDL Number: MFCD00672338; MFCD00672337
• Beilstein Number: 8873562
• PubChem SID: 24846488; 161002409
• PubChem CID: 2761488

CALCULATED PROPERTIES

• Acid pKa: 3.8992152
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.5939684
• LogD (pH = 7.4): 2.9864237
• Log P: 6.2004204
• Molar Refractivity: 133.7627 cm^3
• Polarizability: 53.21778 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 125-129 °C(lit.); 125-129°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077; UN3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3; III
• Risk Statements: 50/53
• Safety Statements: 57-61; 60-61
• TSCA Listed: false; 否
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400-H410; H410
• GHS Precautionary statements: P273-P391-P501A; P273-P501
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C30H25NO4