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

• ChemBase ID: 811402
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(C[C@H](C1CC1)NC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C1CC1)CC(=O)O
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12-8(6-9(13)14)7-4-5-7/h7-8H,4-6H2,1-3H3,(H,12,15)(H,13,14)/t8-/m1/s1
• InChIKey: VGEUFFPHZNVSKU-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R)-3-{[(tert-butoxy)carbonyl]amino}-3-cyclopropylpropanoic acid
• IUPAC Traditional name: (3R)-3-[(tert-butoxycarbonyl)amino]-3-cyclopropylpropanoic acid
• Synonyms: (R)-3-TERT-BUTOXYCARBONYLAMINO-3-CYCLOPROPYL-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 4.5057898
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.3871107
• LogD (pH = 7.4): -1.3823148
• Log P: 1.421979
• Molar Refractivity: 57.188 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: 98%