(3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid

• ChemBase ID: 157880
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: CC(C)[C@@H](CC(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• Canonical SMILES: OC(=O)C[C@H](C(C)C)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO4/c1-13(2)19(11-20(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: KFDMTAMWOIQTOB-LJQANCHMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid; (3R)-3-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4-methylpentanoic acid
• IUPAC Traditional name: (3R)-3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-methylpentanoic acid
• Synonyms: (R)-3-(Fmoc-amino)-4-methylpentanoic acid; Fmoc-L-β-homovaline; Fmoc-L-β-leucine; Fmoc-β-Leu-OH; Fmoc-L-beta-leucine; N-Fmoc-L-beta-homovaline; (R)-3-((((9H-Fluoren-9-yl)Methoxy)carbonyl)aMino)-4-Methylpentanoic acid; (R)-3-(芴甲氧羰基氨基)-4-甲基戊酸; Fmoc-L-β-亮氨酸; Fmoc-L-β-高缬氨酸; N-Fmoc-L-β-高缬氨酸

Database IDs

• CAS Number: 172695-33-9
• MDL Number: MFCD01862853
• Beilstein Number: 7388393
• PubChem SID: 162252016; 24845543
• PubChem CID: 2761560

CALCULATED PROPERTIES

• Acid pKa: 4.3697867
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.8581085
• LogD (pH = 7.4): 1.1065279
• Log P: 4.017636
• Molar Refractivity: 98.197 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥97.0% (HPLC); 95%; 97%
• Empirical Formula (Hill Notation): C21H23NO4