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

• ChemBase ID: 77319
• Molecular Formular: C18H27NO4
• Molecular Mass: 321.41128
• Monoisotopic Mass: 321.19400835
• SMILES: N(C(=O)OC(C)(C)C)[C@@H](Cc1ccc(cc1)C(C)(C)C)C(=O)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ccc(cc1)C(C)(C)C
• InChI: InChI=1S/C18H27NO4/c1-17(2,3)13-9-7-12(8-10-13)11-14(15(20)21)19-16(22)23-18(4,5)6/h7-10,14H,11H2,1-6H3,(H,19,22)(H,20,21)/t14-/m0/s1
• InChIKey: NGWQIBYYDHXJJR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(4-tert-butylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(4-tert-butylphenyl)propanoic acid
• Synonyms: Boc-4-tert-butyl-L-phenylalanine; Boc-4-tert-butyl-Phe-OH; 4-tert-Butyl-D-phenylalanine, N-BOC protected; Boc-4-叔丁基-L-苯丙氨酸; Boc-4-叔丁基-Phe-OH

Database IDs

• CAS Number: 143415-62-7; 250611-12-2
• MDL Number: MFCD02094432; MFCD02094579
• PubChem SID: 162042192; 24885660
• PubChem CID: 2761485

CALCULATED PROPERTIES

• Acid pKa: 4.242294
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.836026
• LogD (pH = 7.4): 1.1105306
• Log P: 4.1147685
• Molar Refractivity: 88.6552 cm^3
• Polarizability: 34.765633 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0%
• Empirical Formula (Hill Notation): C18H27NO4

DETAILS

Sigma Aldrich - 68184

Packaging
1 g in poly tube