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

• ChemBase ID: 135512
• Molecular Formular: C19H19NO4
• Molecular Mass: 326.3518689
• Monoisotopic Mass: 326.12844299
• SMILES: CC(C)(C(=O)O)[15NH]C(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: O=C([15NH]C(C(=O)O)(C)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C19H19NO4/c1-19(2,17(21)22)20-18(23)24-11-16-14-9-5-3-7-12(14)13-8-4-6-10-15(13)16/h3-10,16H,11H2,1-2H3,(H,20,23)(H,21,22)/i20+1
• InChIKey: HOZZVEPRYYCBTO-UUZXFVOJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-2-methylpropanoic acid
• Synonyms: 2-Aminoisobutyric acid-15N, α-N-Fmoc

Database IDs

• CAS Number: 1019641-03-2
• MDL Number: MFCD09842746
• PubChem SID: 162229786
• PubChem CID: 71309286

CALCULATED PROPERTIES

• Acid pKa: 3.759696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7369529
• LogD (pH = 7.4): 0.197654
• Log P: 3.478083
• Molar Refractivity: 89.2904 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+1

Safety Information

• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 3
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 50
• Safety Statements: 61
• GHS Pictograms: GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H400
• GHS Precautionary statements: P273
• Personal Protective Equipment: Eyeshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 15N
• Mol. Weight: mol wt 326.35 by atom % calculation
• Empirical Formula (Hill Notation): C19H1915NO4

DETAILS

Sigma Aldrich - 683663

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.