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

• ChemBase ID: 39437
• Molecular Formular: C26H22N2O4
• Molecular Mass: 426.46388
• Monoisotopic Mass: 426.15795719
• SMILES: c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2)C#N
• Canonical SMILES: N#Cc1cccc(c1)C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C26H22N2O4/c27-15-18-7-5-6-17(12-18)13-19(14-25(29)30)28-26(31)32-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,19,24H,13-14,16H2,(H,28,31)(H,29,30)/t19-/m0/s1
• InChIKey: JCMKWCSZEZUIQG-IBGZPJMESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(3-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-(3-cyanophenyl)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: Fmoc-(S)-3-amino-4-(3-cyanophenyl)-butyric acid; (S)-3-(Fmoc-amino)-4-(3-cyanophenyl)butyric acid; Fmoc-3-cyano-L-β-homophenylalanine; (S)-Fmoc-3-cyano-β-Homophe-OH; (S)-3-(Fmoc-氨基)-4-(3-氰苯基)丁酸; Fmoc-3-氰基-L-β-高苯丙氨酸; (S)-Fmoc-3-氰基-β-Homophe-OH

Database IDs

• CAS Number: 270065-87-7
• MDL Number: MFCD01861077
• PubChem SID: 161002744; 24887898
• PubChem CID: 2761676

CALCULATED PROPERTIES

• Acid pKa: 3.5572128
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.705955
• LogD (pH = 7.4): 1.2850664
• Log P: 4.6425633
• Molar Refractivity: 119.542 cm^3
• Polarizability: 47.26424 Å^3
• Polar Surface Area: 99.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C26H22N2O4