(2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylbutanoic acid

• ChemBase ID: 39545
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: [C@H](C(C)C)(N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: CC([C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C(=O)O)C
• InChI: InChI=1S/C21H23NO4/c1-13(2)19(20(23)24)22(3)21(25)26-12-18-16-10-6-4-8-14(16)15-9-5-7-11-17(15)18/h4-11,13,18-19H,12H2,1-3H3,(H,23,24)/t19-/m1/s1
• InChIKey: YCXXXPZNQXXRIG-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylbutanoic acid
• IUPAC Traditional name: (2R)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}-3-methylbutanoic acid
• Synonyms: Fmoc-Nalpha-methyl-D-valine; Fmoc-N-methyl-D-valine; Fmoc-N-Me-D-Val-OH; Fmoc-N-甲基-D-缬氨酸

Database IDs

• CAS Number: 103478-58-6
• MDL Number: MFCD00153396
• Beilstein Number: 7350401
• PubChem SID: 24870908; 161002852
• PubChem CID: 16213159

CALCULATED PROPERTIES

• Acid pKa: 3.904848
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.5554657
• LogD (pH = 7.4): 0.9454086
• Log P: 4.1564884
• Molar Refractivity: 98.4694 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

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% (TLC)
• Empirical Formula (Hill Notation): C21H23NO4