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

• ChemBase ID: 811295
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(=O)(CC(CC)NC(=O)OC(C)(C)C)O
• Canonical SMILES: CCC(NC(=O)OC(C)(C)C)CC(=O)O
• InChI: InChI=1S/C10H19NO4/c1-5-7(6-8(12)13)11-9(14)15-10(2,3)4/h7H,5-6H2,1-4H3,(H,11,14)(H,12,13)
• InChIKey: RJCHFHWEJSMOJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 557091-78-8

CALCULATED PROPERTIES

• Acid pKa: 4.592034
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.5631894
• LogD (pH = 7.4): -1.2124032
• Log P: 1.520732
• Molar Refractivity: 54.5186 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%