2-amino-4-methylheptanoic acid

• ChemBase ID: 243854
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(=O)(C(CC(CCC)C)N)O
• Canonical SMILES: CC(CCC)CC(C(=O)O)N
• InChI: InChI=1S/C8H17NO2/c1-3-4-6(2)5-7(9)8(10)11/h6-7H,3-5,9H2,1-2H3,(H,10,11)
• InChIKey: DNYSKHKXONBGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-methylheptanoic acid
• IUPAC Traditional name: 2-amino-4-methylheptanoic acid
• Synonyms: 2-amino-4-methylheptanoic acid

Database IDs

• MDL Number: MFCD09914815
• PubChem SID: 164299764
• PubChem CID: 21943660

CALCULATED PROPERTIES

• Acid pKa: 2.8924665
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.69722795
• LogD (pH = 7.4): -0.69942385
• Log P: -0.6967049
• Molar Refractivity: 43.3729 cm^3
• Polarizability: 17.506392 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.609

Product Information

• Purity: 95%