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

• ChemBase ID: 274791
• Molecular Formular: C14H20N2O4
• Molecular Mass: 280.3196
• Monoisotopic Mass: 280.14230713
• SMILES: C(=O)(N[C@@H](Cc1ncccc1C)C(=O)O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)O)Cc1ncccc1C
• InChI: InChI=1S/C14H20N2O4/c1-9-6-5-7-15-10(9)8-11(12(17)18)16-13(19)20-14(2,3)4/h5-7,11H,8H2,1-4H3,(H,16,19)(H,17,18)/t11-/m0/s1
• InChIKey: DSJXTJZRCOLMEG-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-methylpyridin-2-yl)propanoic acid
• IUPAC Traditional name: (2S)-2-[(tert-butoxycarbonyl)amino]-3-(3-methylpyridin-2-yl)propanoic acid
• Synonyms: (2S)-2-{[(tert-butoxy)carbonyl]amino}-3-(3-methylpyridin-2-yl)propanoic acid

Database IDs

• MDL Number: MFCD18838980
• PubChem SID: 164330701
• PubChem CID: 54593368

CALCULATED PROPERTIES

• Acid pKa: 3.7131443
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.1717355
• LogD (pH = 7.4): -1.3136195
• Log P: 0.61938924
• Molar Refractivity: 72.2958 cm^3
• Polarizability: 28.391998 Å^3
• Polar Surface Area: 88.52 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.542

Product Information

• Purity: 95%