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

• ChemBase ID: 38706
• Molecular Formular: C20H21NO4
• Molecular Mass: 339.38504
• Monoisotopic Mass: 339.14705816
• SMILES: CCC[C@@H](C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: CCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4/c1-2-7-18(19(22)23)21-20(24)25-12-17-15-10-5-3-8-13(15)14-9-4-6-11-16(14)17/h3-6,8-11,17-18H,2,7,12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
• InChIKey: JBIJSEUVWWLFGV-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}pentanoic acid
• Synonyms: Fmoc-L-norvaline; Fmoc-Nva-OH; Fmoc-Nva-OH Fmoc-L-norvaline; Fmoc-L-正缬氨酸

Database IDs

• CAS Number: 135112-28-6
• MDL Number: MFCD00155631
• Beilstein Number: 5883879
• PubChem SID: 161002013; 24871107
• PubChem CID: 7016885

CALCULATED PROPERTIES

• Acid pKa: 3.8590555
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.367226
• LogD (pH = 7.4): 0.7781451
• Log P: 4.0124083
• Molar Refractivity: 93.7021 cm^3
• Polarizability: 37.678387 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -21±1°, c = 2% 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): C20H21NO4

DETAILS

Sigma Aldrich - 47529

Packaging
5 g in poly bottle