2-(1-amino-4-tert-butylcyclohexyl)acetic acid

• ChemBase ID: 121006
• Molecular Formular: C12H23NO2
• Molecular Mass: 213.31652
• Monoisotopic Mass: 213.17287898
• SMILES: C(C(=O)O)C1(N)CCC(C(C)(C)C)CC1
• Canonical SMILES: OC(=O)CC1(N)CCC(CC1)C(C)(C)C
• InChI: InChI=1S/C12H23NO2/c1-11(2,3)9-4-6-12(13,7-5-9)8-10(14)15/h9H,4-8,13H2,1-3H3,(H,14,15)
• InChIKey: MQHOOJXJODKEFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1-amino-4-tert-butylcyclohexyl)acetic acid
• IUPAC Traditional name: (1-amino-4-tert-butylcyclohexyl)acetic acid
• Synonyms: 2-(1-amino-4-(tert-butyl)cyclohexyl)acetic acid

Database IDs

• PubChem SID: 162215359
• PubChem CID: 60176721

CALCULATED PROPERTIES

• Acid pKa: 4.45175
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.16196732
• LogD (pH = 7.4): -0.1318455
• Log P: -0.13200061
• Molar Refractivity: 59.7799 cm^3
• Polarizability: 24.138618 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true