2-methylpropyl (2S)-2-aminopropanoate

• ChemBase ID: 244968
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(OCC(C)C)[C@@H](N)C
• Canonical SMILES: CC(COC(=O)[C@@H](N)C)C
• InChI: InChI=1S/C7H15NO2/c1-5(2)4-10-7(9)6(3)8/h5-6H,4,8H2,1-3H3/t6-/m0/s1
• InChIKey: SZHJHAOHDNDHMA-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methylpropyl (2S)-2-aminopropanoate
• IUPAC Traditional name: 2-methylpropyl (2S)-2-aminopropanoate
• Synonyms: 2-methylpropyl (2S)-2-aminopropanoate

Database IDs

• MDL Number: MFCD14697783
• PubChem SID: 164300878
• PubChem CID: 13743556

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0072238
• LogD (pH = 7.4): 0.5400413
• Log P: 0.81148595
• Molar Refractivity: 39.0106 cm^3
• Polarizability: 15.9186325 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.018

Product Information

• Purity: 95%