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

• ChemBase ID: 809253
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: [C@@H](C(=O)O)(c1ncccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1ccccn1)C(=O)O
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)8-6-4-5-7-13-8/h4-7,9H,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
• InChIKey: HOSQZYHLHUXAGN-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pyridin-2-yl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](pyridin-2-yl)acetic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(2-PYRIDYL)ACETIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.0397449
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.5631124
• LogD (pH = 7.4): -1.9279302
• Log P: 0.52793527
• Molar Refractivity: 62.7054 cm^3
• Polarizability: 24.804579 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%