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

• ChemBase ID: 800303
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(C(CC1CC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC(C(=O)O)CC1CC1
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8(9(13)14)6-7-4-5-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)
• InChIKey: GKRRTFCDSZGFSZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl]amino}-3-cyclopropylpropanoic acid
• IUPAC Traditional name: 2-[(tert-butoxycarbonyl)amino]-3-cyclopropylpropanoic acid
• Synonyms: 2-tert-Butoxycarbonylamino-3-cyclopropyl-propionic acid

Database IDs

• CAS Number: 888323-62-4

CALCULATED PROPERTIES

• Acid pKa: 4.0514817
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.24364834
• LogD (pH = 7.4): -1.4250307
• Log P: 1.7037703
• Molar Refractivity: 57.2417 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%