(2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(pyridin-3-yl)propanoic acid

• ChemBase ID: 297940
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C[C@@](c1cccnc1)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(N[C@](c1cccnc1)(C(=O)O)C)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-12(2,3)19-11(18)15-13(4,10(16)17)9-6-5-7-14-8-9/h5-8H,1-4H3,(H,15,18)(H,16,17)/t13-/m1/s1
• InChIKey: UGTDOEKOMBTISA-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-2-(pyridin-3-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-2-(pyridin-3-yl)propanoic acid
• Synonyms: Boc-D-3-Pal-OH; N-Boc-2-(3-pyridyl)-D-alanine; N-Boc-2-(3-吡啶基)-D-丙氨酸

Database IDs

• CAS Number: 98266-33-2
• MDL Number: MFCD00076901
• Beilstein Number: 4195466
• PubChem SID: 180683471
• PubChem CID: 57002269

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.3970315
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.23945257
• LogD (pH = 7.4): -1.7505925
• Log P: 0.4736132
• Molar Refractivity: 67.7907 cm^3
• Polarizability: 26.631056 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 43
• Safety Statements: 24-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H317
• GHS Precautionary statements: P261-P280-P302+P352-P321-P363-P501A

Product Information

• Purity: 95%