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

• ChemBase ID: 38983
• Molecular Formular: C14H18BrNO4
• Molecular Mass: 344.20102
• Monoisotopic Mass: 343.04192006
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)Br
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H18BrNO4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: ULNOXUAEIPUJMK-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-bromophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-bromophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: 4-Bromo-L-phenylalanine, N-BOC protected; Boc-4-bromo-L-phenylalanine; Boc-Phe(4-Br)-OH; Boc-4-bromo-L-phenylalanine; (S)-N-Boc-4-Bromophenylalanine; Boc-Phe(4-Br)-OH; N-Boc-4-bromo-L-phenylalanine; Boc-L-4-溴-苯丙氨酸; N-Boc-4-溴-L-苯基丙氨酸

Database IDs

• CAS Number: 62129-39-9
• MDL Number: MFCD00237571
• PubChem SID: 161002290
• PubChem CID: 2734477

CALCULATED PROPERTIES

• Acid pKa: 3.2487683
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.107107
• LogD (pH = 7.4): -0.09799376
• Log P: 3.338465
• Molar Refractivity: 77.6121 cm^3
• Polarizability: 30.38309 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118-120°C

Safety Information

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

Product Information

• Purity: ≥98.0%; 98%
• Empirical Formula (Hill Notation): C14H18BrNO4

DETAILS

Sigma Aldrich - 672424

Packaging
1 g in poly tube