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

• ChemBase ID: 38468
• Molecular Formular: C12H23NO4
• Molecular Mass: 245.31532
• Monoisotopic Mass: 245.16270822
• SMILES: C(CCCCC)(C(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: CCCCCC(C(=O)O)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C12H23NO4/c1-5-6-7-8-9(10(14)15)13-11(16)17-12(2,3)4/h9H,5-8H2,1-4H3,(H,13,16)(H,14,15)
• InChIKey: XVQDXDHZJPGIIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}heptanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]heptanoic acid
• Synonyms: Boc-2-aminoheptanoic acid

Database IDs

• MDL Number: MFCD00270724
• PubChem SID: 161001775
• PubChem CID: 20350664

CALCULATED PROPERTIES

• Acid pKa: 4.2521825
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5001847
• LogD (pH = 7.4): -0.22766717
• Log P: 2.7696145
• Molar Refractivity: 63.6973 cm^3
• Polarizability: 25.295286 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false