(2R)-2-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid

• ChemBase ID: 39003
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: c1cccc(c1)CC[C@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)[C@H](NC(=O)OC(C)(C)C)CCc1ccccc1
• InChI: InChI=1S/C15H21NO4/c1-15(2,3)20-14(19)16-12(13(17)18)10-9-11-7-5-4-6-8-11/h4-8,12H,9-10H2,1-3H3,(H,16,19)(H,17,18)/t12-/m1/s1
• InChIKey: MCODLPJUFHPVQP-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-4-phenylbutanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-4-phenylbutanoic acid
• Synonyms: (R)-2-(Boc-amino)-4-phenylbutyric acid; Boc-D-homophenylalanine; Boc-D-Homophe-OH; D-Homophenylalanine, N-BOC protected; Boc-D-homophenylalanine; (R)-2-(叔丁氧羰基氨基)-4-苯基丁酸; Boc-D-高苯丙氨酸

Database IDs

• CAS Number: 82732-07-8
• MDL Number: MFCD00076905
• Beilstein Number: 3653505
• PubChem SID: 24849030; 161002310
• PubChem CID: 2755954

CALCULATED PROPERTIES

• Acid pKa: 4.119197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6188462
• LogD (pH = 7.4): -0.072492324
• Log P: 3.014281
• Molar Refractivity: 74.5903 cm^3
• Polarizability: 29.333746 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Optical Rotation: [α]/D -6.5±1.0°, c = 2 in ethanol

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% (TLC)
• Empirical Formula (Hill Notation): C15H21NO4

DETAILS

Sigma Aldrich - 15043

Packaging
1 g in poly bottle