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

• ChemBase ID: 38699
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: [C@H](CC)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO4/c1-2-17(18(21)22)20-19(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16-17H,2,11H2,1H3,(H,20,23)(H,21,22)/t17-/m0/s1
• InChIKey: XQIRYUNKLVPVRR-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}butanoic acid
• Synonyms: L-2-(Fmoc-amino)butyric acid; Fmoc-Abu-OH; Fmoc-L-alpha-aminobutyric acid; L-2-(芴甲氧羰基氨基)丁酸

Database IDs

• CAS Number: 135112-27-5
• MDL Number: MFCD00080268
• Beilstein Number: 7657232
• PubChem SID: 161002006; 24871080
• PubChem CID: 853016

CALCULATED PROPERTIES

• Acid pKa: 3.8016675
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8672544
• LogD (pH = 7.4): 0.3062234
• Log P: 3.5678394
• Molar Refractivity: 89.1011 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -22.0±2°, c = 1% in DMF

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): C19H19NO4

DETAILS

Sigma Aldrich - 47511

Packaging
10 g in poly bottle