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

• ChemBase ID: 260908
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(C1CC1)(NC(=O)OC(C)(C)C)(C(=O)O)C
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)(C1CC1)C
• InChI: InChI=1S/C11H19NO4/c1-10(2,3)16-9(15)12-11(4,8(13)14)7-5-6-7/h7H,5-6H2,1-4H3,(H,12,15)(H,13,14)
• InChIKey: JEXGOOAPTSDTCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11212077
• PubChem SID: 164316818
• PubChem CID: 43163031

CALCULATED PROPERTIES

• Acid pKa: 4.00187
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.262235
• LogD (pH = 7.4): -1.3880751
• Log P: 1.7699213
• Molar Refractivity: 57.277 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): 2.365

Product Information

• Purity: 95%