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

• ChemBase ID: 140002
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: C[C@@H]([C@@H](c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• Canonical SMILES: C[C@@H]([C@@H](c1ccccc1)NC(=O)OC(C)(C)C)C(=O)O
• InChI: InChI=1S/C15H21NO4/c1-10(13(17)18)12(11-8-6-5-7-9-11)16-14(19)20-15(2,3)4/h5-10,12H,1-4H3,(H,16,19)(H,17,18)/t10-,12-/m0/s1
• InChIKey: RPHRJSPXJCPPIP-JQWIXIFHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3S)-3-{[(tert-butoxy)carbonyl]amino}-2-methyl-3-phenylpropanoic acid
• IUPAC Traditional name: (2S,3S)-3-[(tert-butoxycarbonyl)amino]-2-methyl-3-phenylpropanoic acid
• Synonyms: (2S,3S)-3-(Boc-amino)-2-methyl-3-phenylpropionic acid; (2S,3S)-3-(Boc-氨基)-2-甲基-3-苯基丙酸

Database IDs

• CAS Number: 926308-22-7
• MDL Number: MFCD12546003
• PubChem SID: 162234247
• PubChem CID: 71310366

CALCULATED PROPERTIES

• Acid pKa: 4.4971237
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.8661427
• LogD (pH = 7.4): 0.09755536
• Log P: 2.908861
• Molar Refractivity: 74.4331 cm^3
• Polarizability: 29.33102 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥90.0% (HPLC)
• Empirical Formula (Hill Notation): C15H21NO4

DETAILS

Sigma Aldrich - 690805

Packaging
250 mg in glass bottle