methyl 3-amino-3-methylbutanoate

• ChemBase ID: 278536
• Molecular Formular: C6H13NO2
• Molecular Mass: 131.17292
• Monoisotopic Mass: 131.09462866
• SMILES: C(C(=O)OC)C(N)(C)C
• Canonical SMILES: COC(=O)CC(N)(C)C
• InChI: InChI=1S/C6H13NO2/c1-6(2,7)4-5(8)9-3/h4,7H2,1-3H3
• InChIKey: JOTOUSGKSPPFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-methylbutanoate
• IUPAC Traditional name: methyl 3-amino-3-methylbutanoate
• Synonyms: methyl 3-amino-3-methylbutanoate

Database IDs

• MDL Number: MFCD19203855
• PubChem SID: 164334446
• PubChem CID: 18667677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0748541
• LogD (pH = 7.4): -2.335818
• Log P: -0.06741707
• Molar Refractivity: 34.5289 cm^3
• Polarizability: 14.082125 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.309

Product Information

• Purity: 95%