(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(3,3,3-2H3)propanoic acid

• ChemBase ID: 38394
• Molecular Formular: C18H17NO4
• Molecular Mass: 311.33188
• Monoisotopic Mass: 311.11575803
• SMILES: [C@H](C)(C(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: O=C(N[C@H](C(=O)O)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C18H17NO4/c1-11(17(20)21)19-18(22)23-10-16-14-8-4-2-6-12(14)13-7-3-5-9-15(13)16/h2-9,11,16H,10H2,1H3,(H,19,22)(H,20,21)/t11-/m0/s1
• InChIKey: QWXZOFZKSQXPDC-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(3,3,3-^2H₃)propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}(3,3,3-^2H₃)propanoic acid
• Synonyms: (L)-Fmoc-Ala-OH (3,3,3-D3); N-(9-Fluorenylmethoxycarbonyl)-L-alanine-3,3,3-d3; L-Alanine-3,3,3-d3, N-Fmoc; Fmoc-Ala-OH-3,3,3-d3

Database IDs

• CAS Number: 225101-67-7
• MDL Number: MFCD01075435
• PubChem SID: 24872145; 161001701
• PubChem CID: 16213307

CALCULATED PROPERTIES

• Acid pKa: 3.7422893
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.2873689
• LogD (pH = 7.4): -0.24262114
• Log P: 3.0453172
• Molar Refractivity: 84.5771 cm^3
• Polarizability: 33.993576 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 147-153 °C(lit.)
• Optical Rotation: [α]20/D -18°, c = 1 in DMF
• Mass Shift: M+3

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

Product Information

• Isotopic Purity: 99 atom % D
• Mol. Weight: mol wt 314.32 by atom % calculation
• Linear Formula: CD3CH(NH-Fmoc)CO2H

DETAILS

Sigma Aldrich - 485888

Packaging
1 g in glass bottle
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.