(2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 103268
• Molecular Formular: C20H21NO4S
• Molecular Mass: 371.45004
• Monoisotopic Mass: 371.11912916
• SMILES: CSCC[C@H](NC(=O)OCC1c2c(cccc2)c2c1cccc2)C(=O)O
• Canonical SMILES: CSCC[C@@H](C(=O)O)NC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C20H21NO4S/c1-26-11-10-18(19(22)23)21-20(24)25-12-17-15-8-4-2-6-13(15)14-7-3-5-9-16(14)17/h2-9,17-18H,10-12H2,1H3,(H,21,24)(H,22,23)/t18-/m0/s1
• InChIKey: BUBGAUHBELNDEW-SFHVURJKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4-(methylsulfanyl)butanoic acid
• Synonyms: Fmoc-L-methionine; Fmoc-Met-OH; Fmoc-Met-OH; N-α-FMOC-L-METHIONINE; N-(9-Fluorenylmethoxycarbonyl)-L-methionine; N-Fmoc-L-methionine; Fmoc-L-蛋氨酸; N-Fmoc-L-蛋氨酸

Database IDs

• CAS Number: 71989-28-1
• EC Number: 276-258-5
• MDL Number: MFCD00037134
• Beilstein Number: 4300266
• PubChem SID: 24871241; 162091320
• PubChem CID: 2724632

CALCULATED PROPERTIES

• Acid pKa: 3.815701
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0097132
• LogD (pH = 7.4): 0.44164383
• Log P: 3.6967454
• Molar Refractivity: 101.6658 cm^3
• Polarizability: 40.73777 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121-123 °C(lit.); 132-135°C
• Optical Rotation: [α]20/D -25°, c = 1 in DMF; [α]20/D -30±1°, c = 1% in DMF; -30 (c=1 in DMF)

Safety Information

• Storage Condition: 0°C
• 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: ≥98.0% (HPLC); 97%; 98+%
• Empirical Formula (Hill Notation): C20H21NO4S

DETAILS

Sigma Aldrich - 47634

Packaging
5 g in glass bottle