(3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(1H-indol-3-yl)butanoic acid

• ChemBase ID: 39459
• Molecular Formular: C27H24N2O4
• Molecular Mass: 440.49046
• Monoisotopic Mass: 440.17360726
• SMILES: c1ccc2c(c1)c(c[nH]2)C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@@H](Cc1c[nH]c2c1cccc2)CC(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C27H24N2O4/c30-26(31)14-18(13-17-15-28-25-12-6-5-7-19(17)25)29-27(32)33-16-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-12,15,18,24,28H,13-14,16H2,(H,29,32)(H,30,31)/t18-/m0/s1
• InChIKey: SXHPYIHTNVXINO-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(1H-indol-3-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(1H-indol-3-yl)butanoic acid
• Synonyms: Fmoc-L-beta-homotryptophan; (S)-3-(Fmoc-amino)-4-(3-indolyl)butyricacid; Nβ-Fmoc-L-β-homotryptophan; Fmoc-β-Homotrp-OH; (S)-3-(Fmoc-氨基)-4-(3-吲哚基)丁酸; Nβ-Fmoc-L-β-高色氨酸

Database IDs

• MDL Number: MFCD01863056
• PubChem SID: 24871591; 161002766
• PubChem CID: 2761552

CALCULATED PROPERTIES

• Acid pKa: 4.430062
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 3.7813156
• LogD (pH = 7.4): 2.0205815
• Log P: 4.885229
• Molar Refractivity: 124.9069 cm^3
• Polarizability: 50.666668 Å^3
• Polar Surface Area: 91.42 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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C27H24N2O4

DETAILS

Sigma Aldrich - 47901

Packaging
1 g in poly tube