3-{[(tert-butoxy)carbonyl]amino}heptanoic acid

• ChemBase ID: 813366
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(=O)(CC(CCCC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CCCCC(NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C12H23NO4/c1-5-6-7-9(8-10(14)15)13-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)
• InChIKey: KVAFMJHZXSBEFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}heptanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]heptanoic acid
• Synonyms: 3-TERT-BUTOXYCARBONYLAMINO-HEPTANOIC ACID

Database IDs

• CAS Number: 676348-90-6

CALCULATED PROPERTIES

• Acid pKa: 4.70649
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5523707
• LogD (pH = 7.4): -0.2253742
• Log P: 2.4098694
• Molar Refractivity: 63.7206 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%