(3S)-3-{[(tert-butoxy)carbonyl]amino}-4,4-diphenylbutanoic acid

• ChemBase ID: 139625
• Molecular Formular: C21H25NO4
• Molecular Mass: 355.4275
• Monoisotopic Mass: 355.17835829
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)C(c1ccccc1)c1ccccc1
• Canonical SMILES: OC(=O)C[C@@H](C(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C21H25NO4/c1-21(2,3)26-20(25)22-17(14-18(23)24)19(15-10-6-4-7-11-15)16-12-8-5-9-13-16/h4-13,17,19H,14H2,1-3H3,(H,22,25)(H,23,24)/t17-/m0/s1
• InChIKey: YLGVWWIOFMUJSK-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4,4-diphenylbutanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4,4-diphenylbutanoic acid
• Synonyms: (S)-3-(Boc-amino)-4,4-diphenylbutyric acid; Boc-γ,γ-diphenyl-D-β-homoalanine; (S)-Boc-γ,γ-diphenyl-β-Homoala-OH; (S)-3-(Boc-氨基)-4,4-二苯基丁酸; Boc-γ,γ-联苯-D-β-高丙氨酸; (S)-Boc-γ,γ-联苯-β-Homoala-OH

Database IDs

• CAS Number: 190190-50-2
• MDL Number: MFCD02094564
• PubChem SID: 162233873; 24887921
• PubChem CID: 2761706

CALCULATED PROPERTIES

• Acid pKa: 4.583371
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 3.1880727
• LogD (pH = 7.4): 1.4129221
• Log P: 4.1533127
• Molar Refractivity: 99.1802 cm^3
• Polarizability: 38.903645 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% (HPLC)
• Empirical Formula (Hill Notation): C21H25NO4