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

• ChemBase ID: 809258
• Molecular Formular: C12H16N2O4
• Molecular Mass: 252.26644
• Monoisotopic Mass: 252.111007
• SMILES: [C@@H](C(=O)O)(c1cnccc1)NC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](c1cccnc1)C(=O)O
• InChI: InChI=1S/C12H16N2O4/c1-12(2,3)18-11(17)14-9(10(15)16)8-5-4-6-13-7-8/h4-7,9H,1-3H3,(H,14,17)(H,15,16)/t9-/m0/s1
• InChIKey: ZHXKLUQXXPIZQU-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-2-(pyridin-3-yl)acetic acid
• IUPAC Traditional name: (S)-[(tert-butoxycarbonyl)amino](pyridin-3-yl)acetic acid
• Synonyms: (2S)-2-[(TERT-BUTOXY)CARBONYLAMINO]-2-(3-PYRIDYL)ACETIC ACID

Database IDs

• CAS Number: 300372-37-6

CALCULATED PROPERTIES

• Acid pKa: 3.367221
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.67725074
• LogD (pH = 7.4): -2.1841471
• Log P: 0.02482059
• Molar Refractivity: 63.0774 cm^3
• Polarizability: 24.803482 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%