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

• ChemBase ID: 38978
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: c1(ccc(cc1)C[C@@H](C(=O)O)NC(=O)OC(C)(C)C)N
• Canonical SMILES: OC(=O)[C@H](Cc1ccc(cc1)N)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(12(17)18)8-9-4-6-10(15)7-5-9/h4-7,11H,8,15H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: NDMVQEZKACRLDP-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-aminophenyl)-2-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-3-(4-aminophenyl)-2-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: 4-Amino-L-phenylalanine, N-BOC protected; Boc-4-amino-L-phenylalanine; Boc-4-amino-L-phenylalanine; Boc-Phe(4-NH2)-OH; Boc-Phe(4-NH2)-OH; 4-Amino-N-Boc-L-phenylalanine; (S)-3-(4-Aminophenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid; Boc-4-氨基-L-苯丙氨酸; 4-氨基-N-Boc-L-苯基丙氨酸

Database IDs

• CAS Number: 55533-24-9
• MDL Number: MFCD00038139
• PubChem SID: 161002285
• PubChem CID: 2761482

CALCULATED PROPERTIES

• Acid pKa: 3.8121645
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.3272305
• LogD (pH = 7.4): -1.3449813
• Log P: 1.1127387
• Molar Refractivity: 74.6897 cm^3
• Polarizability: 28.65538 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124-126°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% (HPLC); 95%; 95+%
• Empirical Formula (Hill Notation): C14H20N2O4

DETAILS

Sigma Aldrich - 671770

Packaging
500 mg in poly bottle