(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-4-yl)butanoic acid

• ChemBase ID: 39353
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: c1nccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)C[C@H](Cc1ccncc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4/c1-14(2,3)20-13(19)16-11(9-12(17)18)8-10-4-6-15-7-5-10/h4-7,11H,8-9H2,1-3H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: BYTKQINZDKLYGV-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(pyridin-4-yl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(pyridin-4-yl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(4-pyridyl)-butyric acid; (S)-3-(Boc-amino)-4-(4-pyridyl)butyric acid; Boc-4-(4-pyridyl)-L-β-homoalanine; (S)-Boc-4-(4-pyridyl)-β-Homoala-OH; (S)-3-(Boc-amino)-4-(4-pyridyl)butyric acid; (S)-3-(Boc-氨基)-4-(4-吡啶基)丁酸; Boc-4-(4-吡啶基)-L-β-高丙氨酸; (S)-3-(Boc-氨基)-4-(4-吡啶基)丁酸

Database IDs

• CAS Number: 219297-13-9
• MDL Number: MFCD01076288
• PubChem SID: 24889914; 161002660
• PubChem CID: 2761651

CALCULATED PROPERTIES

• Acid pKa: 4.125861
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13994165
• LogD (pH = 7.4): -1.4963895
• Log P: 0.42541653
• Molar Refractivity: 72.4567 cm^3
• Polarizability: 28.464819 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143°C

Safety Information

• Storage Warning: 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: ≥97.0% (HPLC); 95%
• Empirical Formula (Hill Notation): C14H20N2O4

DETAILS

Sigma Aldrich - 93647

Packaging
500 mg in poly tube