(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid

• ChemBase ID: 152334
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: CC(C)C[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: CC(C[C@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2)C
• InChI: InChI=1S/C21H23NO4/c1-13(2)11-19(20(23)24)22-21(25)26-12-18-16-9-5-3-7-14(16)15-8-4-6-10-17(15)18/h3-10,13,18-19H,11-12H2,1-2H3,(H,22,25)(H,23,24)/t19-/m1/s1
• InChIKey: CBPJQFCAFFNICX-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid
• Synonyms: Fmoc-D-leucine; Fmoc-D-Leu-OH; Fmoc-D-leucine; N-(9-Fluorenylmethoxy)carbonyl-D-leucine; Fmoc-D-Leu-OH; N-Fmoc-D-leucine; Fmoc-D-亮氨酸; N-Fmoc-D-亮氨酸

Database IDs

• CAS Number: 114360-54-2
• MDL Number: MFCD00062957
• Beilstein Number: 4299950
• PubChem SID: 24870879; 162246479
• PubChem CID: 1549477

CALCULATED PROPERTIES

• Acid pKa: 3.911515
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.704829
• LogD (pH = 7.4): 1.0918231
• Log P: 4.299427
• Molar Refractivity: 98.2507 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 151-154°C
• Optical Rotation: 25 (c=1 in DMF)

Safety Information

• German water hazard class: 3
• Safety Statements: H
• TSCA Listed: 否
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (TLC); 98%
• Empirical Formula (Hill Notation): C21H23NO4