(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid

• ChemBase ID: 39430
• Molecular Formular: C29H25NO4
• Molecular Mass: 451.5131
• Monoisotopic Mass: 451.17835829
• SMILES: c1ccc2c(c1)cc(cc2)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](Cc1ccc2c(c1)cccc2)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C29H25NO4/c31-28(32)17-22(16-19-13-14-20-7-1-2-8-21(20)15-19)30-29(33)34-18-27-25-11-5-3-9-23(25)24-10-4-6-12-26(24)27/h1-15,22,27H,16-18H2,(H,30,33)(H,31,32)/t22-/m0/s1
• InChIKey: LQGDRWACMZMSCD-QFIPXVFZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(naphthalen-2-yl)butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(2-naphthyl)-butyric acid; Fmoc-β-2-Homonal-OH; Fmoc-4-(2-naphthyl)-L-β-homoalanine; (S)-3-(Fmoc-amino)-4-(2-naphthyl)butyric acid; Fmoc-4-(2-萘基)-L-β-高丙氨酸; Fmoc-(S)-3-氨基-4-(2-萘基)丁酸

Database IDs

• CAS Number: 270063-40-6
• MDL Number: MFCD01861036
• PubChem SID: 161002737; 24886458
• PubChem CID: 2761624

CALCULATED PROPERTIES

• Acid pKa: 4.4356594
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.677167
• LogD (pH = 7.4): 2.915684
• Log P: 5.7759438
• Molar Refractivity: 130.2706 cm^3
• Polarizability: 52.999268 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥95%
• Empirical Formula (Hill Notation): C29H25NO4

DETAILS

Sigma Aldrich - 72829

Packaging
500 mg in poly tube