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

• ChemBase ID: 39451
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: C[C@@H](CC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: C[C@H](NC(=O)OCC1c2ccccc2c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C19H19NO4/c1-12(10-18(21)22)20-19(23)24-11-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,12,17H,10-11H2,1H3,(H,20,23)(H,21,22)/t12-/m0/s1
• InChIKey: LYMLSPRRJWJJQD-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: (S)-3-(Fmoc-amino)butyric acid; Fmoc-L-β-homoalanine; Fmoc-β-Homoala-OH; Fmoc-L-beta -homoalanine; Fmoc-beta-Homoala-OH; N-Fmoc-L-beta-homoalanine; (S)-3-(Fmoc-氨基)丁酸; 芴甲氧羰基-L-β-高丙氨酸; N-Fmoc-L-β-高丙氨酸

Database IDs

• CAS Number: 193954-26-6
• MDL Number: MFCD00270346
• Beilstein Number: 7719789
• PubChem SID: 161002758; 24871614
• PubChem CID: 5706672

CALCULATED PROPERTIES

• Acid pKa: 4.23513
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8446443
• LogD (pH = 7.4): 0.120891914
• Log P: 3.1301405
• Molar Refractivity: 89.2014 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: 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% (HPLC); 95%
• Empirical Formula (Hill Notation): C19H19NO4

DETAILS

Sigma Aldrich - 47935

Packaging
1 g in poly bottle