(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylbutanoic acid

• ChemBase ID: 39103
• Molecular Formular: C25H23NO4
• Molecular Mass: 401.45442
• Monoisotopic Mass: 401.16270822
• SMILES: c1cccc(c1)CC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)CCc1ccccc1)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C25H23NO4/c27-24(28)23(15-14-17-8-2-1-3-9-17)26-25(29)30-16-22-20-12-6-4-10-18(20)19-11-5-7-13-21(19)22/h1-13,22-23H,14-16H2,(H,26,29)(H,27,28)/t23-/m0/s1
• InChIKey: CIHPCIUGLIZADU-QHCPKHFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylbutanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-phenylbutanoic acid
• Synonyms: L-Homophenylalanine, N-FMOC protected; Fmoc-Homophe-OH; N-Fmoc-L-homophenylalanine; Fmoc-Homophe-OH; (S)-2-(Fmoc-amino)-4-phenylbutyric acid; Fmoc-L-homophenylalanine; Fmoc-L-homophenylalanine; N-Fmoc-L-高苯基丙氨酸; Fmoc-L-高苯丙氨酸; (S)-2-(芴甲氧羰基氨基)-4-苯基丁酸

Database IDs

• CAS Number: 132684-59-4
• MDL Number: MFCD00077046
• Beilstein Number: 4847669
• PubChem SID: 161002410; 24870984
• PubChem CID: 2761467

CALCULATED PROPERTIES

• Acid pKa: 3.9000802
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.540594
• LogD (pH = 7.4): 1.9326622
• Log P: 5.146212
• Molar Refractivity: 113.7971 cm^3
• Polarizability: 45.444862 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false; 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0%; 95%
• Empirical Formula (Hill Notation): C25H23NO4

DETAILS

Sigma Aldrich - 47430

Packaging
1, 5 g in poly bottle