(2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid

• ChemBase ID: 39524
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1(ccccc1)C[C@H](N(C)C(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: CN([C@H](C(=O)O)Cc1ccccc1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16(4)12(13(17)18)10-11-8-6-5-7-9-11/h5-9,12H,10H2,1-4H3,(H,17,18)/t12-/m0/s1
• InChIKey: AJGJINVEYVTDNH-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl](methyl)amino}-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)(methyl)amino]-3-phenylpropanoic acid
• Synonyms: Boc-Nalpha-methyl-L-phenylalanine; (2R)-2-[(tert-Butoxycarbonyl)(methyl)amino]-3-phenylpropanoic acid; N-Methyl-D-phenylalanine, N-BOC protected; Boc-N-methyl-L-phenylalanine; Boc-N-Me-Phe-OH; Boc-N-甲基-L-苯丙氨酸

Database IDs

• CAS Number: 37553-65-4; 85466-66-6
• MDL Number: MFCD00038754
• Beilstein Number: 2386503
• PubChem SID: 24849539; 161002831
• PubChem CID: 7010602

CALCULATED PROPERTIES

• Acid pKa: 4.108786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3880283
• LogD (pH = 7.4): -0.3000068
• Log P: 2.7933886
• Molar Refractivity: 74.886 cm^3
• Polarizability: 29.33347 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C15H21NO4

DETAILS

Sigma Aldrich - 15551

Packaging
5 g in poly bottle