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

• ChemBase ID: 260907
• Molecular Formular: C11H19NO4
• Molecular Mass: 229.27286
• Monoisotopic Mass: 229.13140809
• SMILES: C(=O)(N(CC(=O)O)CC1CC1)OC(C)(C)C
• Canonical SMILES: OC(=O)CN(C(=O)OC(C)(C)C)CC1CC1
• InChI: InChI=1S/C11H19NO4/c1-11(2,3)16-10(15)12(7-9(13)14)6-8-4-5-8/h8H,4-7H2,1-3H3,(H,13,14)
• InChIKey: KNPPPZVDRMFWMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12109347
• PubChem SID: 164316817
• PubChem CID: 43655163

CALCULATED PROPERTIES

• Acid pKa: 4.097549
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.06720711
• LogD (pH = 7.4): -1.7516031
• Log P: 1.3488752
• Molar Refractivity: 57.7151 cm^3
• Polarizability: 22.755922 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.499

Product Information

• Purity: 95%