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

• ChemBase ID: 812495
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: C(=O)(C[C@@H](c1ncccc1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: OC(=O)C[C@@H](c1ccccn1)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H18N2O4/c1-13(2,3)19-12(18)15-10(8-11(16)17)9-6-4-5-7-14-9/h4-7,10H,8H2,1-3H3,(H,15,18)(H,16,17)/t10-/m0/s1
• InChIKey: VGHPUFIBMDVHCT-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-3-(pyridin-2-yl)propanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-3-(pyridin-2-yl)propanoic acid
• Synonyms: (S)-3-TERT-BUTOXYCARBONYLAMINO-3-PYRIDIN-2-YL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.4895577
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.057380673
• LogD (pH = 7.4): -1.709548
• Log P: 0.6908425
• Molar Refractivity: 67.2546 cm^3
• Polarizability: 26.633572 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%