3-{[(tert-butoxy)carbonyl]amino}-4-ethylhexanoic acid

• ChemBase ID: 811296
• Molecular Formular: C13H25NO4
• Molecular Mass: 259.3419
• Monoisotopic Mass: 259.17835829
• SMILES: C(=O)(CC(C(CC)CC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CCC(C(NC(=O)OC(C)(C)C)CC(=O)O)CC
• InChI: InChI=1S/C13H25NO4/c1-6-9(7-2)10(8-11(15)16)14-12(17)18-13(3,4)5/h9-10H,6-8H2,1-5H3,(H,14,17)(H,15,16)
• InChIKey: XECWTCWVMZJZRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(tert-butoxy)carbonyl]amino}-4-ethylhexanoic acid
• IUPAC Traditional name: 3-[(tert-butoxycarbonyl)amino]-4-ethylhexanoic acid
• Synonyms: 3-TERT-BUTOXYCARBONYLAMINO-4-ETHYL-HEXANOIC ACID

Database IDs

• CAS Number: 776330-51-9

CALCULATED PROPERTIES

• Acid pKa: 4.7538056
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.957704
• LogD (pH = 7.4): 0.18106757
• Log P: 2.774842
• Molar Refractivity: 68.1922 cm^3
• Polarizability: 27.126339 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%