(4R)-4-{[(tert-butoxy)carbonyl]amino}-5-phenylpentanoic acid

• ChemBase ID: 156869
• Molecular Formular: C16H23NO4
• Molecular Mass: 293.35812
• Monoisotopic Mass: 293.16270822
• SMILES: CC(C)(C)OC(=O)N[C@H](CCC(=O)O)Cc1ccccc1
• Canonical SMILES: OC(=O)CC[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C16H23NO4/c1-16(2,3)21-15(20)17-13(9-10-14(18)19)11-12-7-5-4-6-8-12/h4-8,13H,9-11H2,1-3H3,(H,17,20)(H,18,19)/t13-/m1/s1
• InChIKey: VPUKBWPBMROHJH-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R)-4-{[(tert-butoxy)carbonyl]amino}-5-phenylpentanoic acid
• IUPAC Traditional name: (4R)-4-[(tert-butoxycarbonyl)amino]-5-phenylpentanoic acid
• Synonyms: (R)-4-((tert-Butoxycarbonyl)amino)-5-phenylpentanoic acid; Boc-γ-L-dihomo-phenylalanine; (R)-4-(Boc-amino)-5-phenylpentanoic acid; Boc-γ-L-二高苯丙氨酸; (R)-4-(Boc-氨基)-5-苯基戊酸

Database IDs

• CAS Number: 195867-20-0
• MDL Number: MFCD01074521
• Beilstein Number: 7859339
• PubChem SID: 24845978; 162251006
• PubChem CID: 2755985

CALCULATED PROPERTIES

• Acid pKa: 4.6401696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.0281177
• LogD (pH = 7.4): 0.2507859
• Log P: 2.9431973
• Molar Refractivity: 79.3686 cm^3
• Polarizability: 31.169456 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

Product Information

• Purity: ≥98.0%; 95+%
• Empirical Formula (Hill Notation): C16H23NO4