(2R)-3-(4-benzoylphenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 38979
• Molecular Formular: C21H23NO5
• Molecular Mass: 369.41102
• Monoisotopic Mass: 369.15762284
• SMILES: c1cccc(c1)C(=O)c1ccc(cc1)C[C@H](C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C21H23NO5/c1-21(2,3)27-20(26)22-17(19(24)25)13-14-9-11-16(12-10-14)18(23)15-7-5-4-6-8-15/h4-12,17H,13H2,1-3H3,(H,22,26)(H,24,25)/t17-/m1/s1
• InChIKey: HIQJNYPOWPXYIC-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-3-(4-benzoylphenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2R)-3-(4-benzoylphenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: Boc-4-benzoyl-D-phenylalanine; Boc-D-Bpa-OH; Boc-4-benzoyl-D-phenylalanine; Boc-4-苯甲酰基-D-苯丙氨酸

Database IDs

• CAS Number: 117666-94-1
• MDL Number: MFCD00237572
• Beilstein Number: 9075375
• PubChem SID: 161002286; 24846408
• PubChem CID: 7019892

CALCULATED PROPERTIES

• Acid pKa: 3.4911113
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.0288467
• LogD (pH = 7.4): 0.6510443
• Log P: 4.0290656
• Molar Refractivity: 100.5648 cm^3
• Polarizability: 39.128063 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

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: ≥96.0% (HPLC)
• Empirical Formula (Hill Notation): C21H23NO5