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

• ChemBase ID: 258568
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)(NC(C(=O)O)(CCC)C)OC(C)(C)C
• Canonical SMILES: CCCC(C(=O)O)(NC(=O)OC(C)(C)C)C
• InChI: InChI=1S/C11H21NO4/c1-6-7-11(5,8(13)14)12-9(15)16-10(2,3)4/h6-7H2,1-5H3,(H,12,15)(H,13,14)
• InChIKey: BIYXUNJTZYRILK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11857833
• PubChem SID: 164314478
• PubChem CID: 43431668

CALCULATED PROPERTIES

• Acid pKa: 4.1528473
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.9498347
• LogD (pH = 7.4): -0.7517357
• Log P: 2.313243
• Molar Refractivity: 59.2086 cm^3
• Polarizability: 23.466265 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 86 - 88°C
• Hydrophobicity(logP): 2.979

Product Information

• Purity: 95%