3-amino-5,7,7-trimethyloctanoic acid

• ChemBase ID: 35167
• Molecular Formular: C11H23NO2
• Molecular Mass: 201.30582
• Monoisotopic Mass: 201.17287898
• SMILES: C(C(=O)O)C(CC(CC(C)(C)C)C)N
• Canonical SMILES: CC(CC(C)(C)C)CC(CC(=O)O)N
• InChI: InChI=1S/C11H23NO2/c1-8(7-11(2,3)4)5-9(12)6-10(13)14/h8-9H,5-7,12H2,1-4H3,(H,13,14)
• InChIKey: SPLJOHIHQABPRC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5,7,7-trimethyloctanoic acid
• IUPAC Traditional name: 3-amino-5,7,7-trimethyloctanoic acid
• Synonyms: 3-Amino-5,7,7-trimethyloctanoic acid

Database IDs

• MDL Number: MFCD06205962
• PubChem SID: 160998474
• PubChem CID: 25219623

CALCULATED PROPERTIES

• Acid pKa: 4.5919385
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.067576215
• LogD (pH = 7.4): -0.02683218
• Log P: -0.027296085
• Molar Refractivity: 57.0209 cm^3
• Polarizability: 23.025103 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false