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

• ChemBase ID: 274013
• Molecular Formular: C11H21NO4
• Molecular Mass: 231.28874
• Monoisotopic Mass: 231.14705816
• SMILES: C(=O)(NC(CCC(=O)O)(C)C)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(CCC(=O)O)(C)C
• InChI: InChI=1S/C11H21NO4/c1-10(2,3)16-9(15)12-11(4,5)7-6-8(13)14/h6-7H2,1-5H3,(H,12,15)(H,13,14)
• InChIKey: NFMLOTGNJNBRPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid
• IUPAC Traditional name: 4-[(tert-butoxycarbonyl)amino]-4-methylpentanoic acid
• Synonyms: 4-{[(tert-butoxy)carbonyl]amino}-4-methylpentanoic acid

Database IDs

• MDL Number: MFCD16169124
• PubChem SID: 164329923
• PubChem CID: 53612878

CALCULATED PROPERTIES

• Acid pKa: 4.673849
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.6817494
• LogD (pH = 7.4): -1.096079
• Log P: 1.5674474
• Molar Refractivity: 59.3878 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: 91 - 93°C
• Hydrophobicity(logP): 2.0

Product Information

• Purity: 95%