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

• ChemBase ID: 39547
• Molecular Formular: C19H19NO4
• Molecular Mass: 325.35846
• Monoisotopic Mass: 325.13140809
• SMILES: N([C@@H](C)C(=O)O)(C)C(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)OCC1c2ccccc2c2c1cccc2)C)C
• InChI: InChI=1S/C19H19NO4/c1-12(18(21)22)20(2)19(23)24-11-17-15-9-5-3-7-13(15)14-8-4-6-10-16(14)17/h3-10,12,17H,11H2,1-2H3,(H,21,22)/t12-/m0/s1
• InChIKey: JOFHWKQIQLPZTC-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}propanoic acid
• Synonyms: Fmoc-N-methyl-L-alanine; Fmoc-N-Me-Ala-OH; Fmoc-Nalpha-methyl-L-alanine; (S)-2-((((9H-Fluoren-9-yl)methoxy)carbonyl)(methyl)amino)propanoic acid; Fmoc-N-甲基-L-丙氨酸

Database IDs

• CAS Number: 84000-07-7
• MDL Number: MFCD00153384
• Beilstein Number: 4329998
• PubChem SID: 24871188; 161002854
• PubChem CID: 688634

CALCULATED PROPERTIES

• Acid pKa: 3.8023465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5690639
• LogD (pH = 7.4): 0.0076897517
• Log P: 3.2689931
• Molar Refractivity: 89.4738 cm^3
• Polarizability: 35.835766 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]20/D -18.5±1°, c = 1% in DMF

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: ≥97.0% (sum of enantiomers, HPLC); 95+%
• Empirical Formula (Hill Notation): C19H19NO4

DETAILS

Sigma Aldrich - 47594

Packaging
1 g in poly bottle