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

• ChemBase ID: 141864
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: CC(C)(C)OC(=O)N[C@@H](CC(=O)O)c1cccnc1
• Canonical SMILES: OC(=O)C[C@@H](c1cccnc1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(7-11(16)17)9-5-4-6-14-8-9/h4-6,8,10H,7H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
• InChIKey: GQWRNLFTLLZYBJ-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(pyridin-3-yl)propanoic acid
• Synonyms: (S)-3-(Boc-amino)-3-(3-pyridyl)propionic acid; D-Boc-3-(3-pyridyl)-β-alanine; (S)-Boc-3-(3-pyridyl)-β-Ala-OH; BOC-(S)-3-AMINO-3-(3-PYRIDYL)-PROPIONIC ACID; (S)-3-(Boc-氨基)-3-(3-吡啶基)丙酸; D-Boc-3-(3-吡啶基)-β-丙氨酸

Database IDs

• CAS Number: 297773-45-6
• MDL Number: MFCD03427910
• PubChem SID: 24867580; 162236098
• PubChem CID: 2761784

CALCULATED PROPERTIES

• Acid pKa: 3.9996297
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23594943
• LogD (pH = 7.4): -1.8856426
• Log P: 0.3208738
• Molar Refractivity: 67.7017 cm^3
• Polarizability: 26.632677 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• 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: ≥97.0% (HPLC); 98%
• Empirical Formula (Hill Notation): C13H18N2O4

DETAILS

Sigma Aldrich - 44025

Packaging
500 mg in poly bottle