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

• ChemBase ID: 260905
• Molecular Formular: C10H17NO4
• Molecular Mass: 215.24628
• Monoisotopic Mass: 215.11575803
• SMILES: C(=O)(N(C1CC1)CC(=O)O)OC(C)(C)C
• Canonical SMILES: O=C(N(C1CC1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO4/c1-10(2,3)15-9(14)11(6-8(12)13)7-4-5-7/h7H,4-6H2,1-3H3,(H,12,13)
• InChIKey: VPTQREPNFSXDEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(tert-butoxy)carbonyl](cyclopropyl)amino}acetic acid
• IUPAC Traditional name: [(tert-butoxycarbonyl)(cyclopropyl)amino]acetic acid
• Synonyms: N-(tert-butoxycarbonyl)-N-cyclopropylglycine; 2-{[(tert-butoxy)carbonyl](cyclopropyl)amino}acetic acid

Database IDs

• CAS Number: 182291-93-6
• MDL Number: MFCD12158392
• PubChem SID: 164316815
• PubChem CID: 22476118

CALCULATED PROPERTIES

• Acid pKa: 4.0264235
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4502677
• LogD (pH = 7.4): -2.109856
• Log P: 1.0338625
• Molar Refractivity: 52.9843 cm^3
• Polarizability: 20.932104 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 90 - 92°C
• Hydrophobicity(logP): 2.11

Product Information

• Purity: 95%