3-{[(tert-butoxy)carbonyl]amino}-4-(4-phenylphenyl)butanoic acid

• ChemBase ID: 152781
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: CC(C)(C)OC(=O)NC(Cc1ccc(cc1)c1ccccc1)CC(=O)O
• Canonical SMILES: OC(=O)CC(Cc1ccc(cc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-18(14-19(23)24)13-15-9-11-17(12-10-15)16-7-5-4-6-8-16/h4-12,18H,13-14H2,1-3H3,(H,22,25)(H,23,24)
• InChIKey: SHRZMJHRBQEGBC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-4-(4-phenylphenyl)butanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-4-(4-phenylphenyl)butanoic acid
• Synonyms: Boc-4′-phenyl-DL-β-homophenylalanine; (±)-3-(Boc-amino)-4-(4-biphenylyl)butyric acid; Boc-4′-苯基-DL-β-高苯丙氨酸; (±)-3-(Boc-氨基)-4-(4-联苯基)丁酸

Database IDs

• CAS Number: 683219-74-1
• MDL Number: MFCD03003784
• PubChem SID: 162246924; 24866222
• PubChem CID: 3639248

CALCULATED PROPERTIES

• Acid pKa: 4.563244
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.318575
• LogD (pH = 7.4): 1.5446038
• Log P: 4.301761
• Molar Refractivity: 99.7498 cm^3
• Polarizability: 40.256935 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• 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: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C21H25NO4

DETAILS

Sigma Aldrich - 41844

Packaging
500 mg in poly tube