methyl 2-amino-3-methylpentanoate

• ChemBase ID: 43568
• Molecular Formular: C7H15NO2
• Molecular Mass: 145.1995
• Monoisotopic Mass: 145.11027873
• SMILES: C(=O)(C(N)C(CC)C)OC
• Canonical SMILES: CCC(C(C(=O)OC)N)C
• InChI: InChI=1S/C7H15NO2/c1-4-5(2)6(8)7(9)10-3/h5-6H,4,8H2,1-3H3
• InChIKey: YXMMTUJDQTVJEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-3-methylpentanoate
• IUPAC Traditional name: methyl 2-amino-3-methylpentanoate
• Synonyms: Methyl 2-amino-3-methylpentanoate

Database IDs

• CAS Number: 2577-46-0,18598-74-8
• MDL Number: MFCD06655004
• PubChem SID: 162048331
• PubChem CID: 437686

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0398047
• LogD (pH = 7.4): 0.5620186
• Log P: 0.89924663
• Molar Refractivity: 38.863 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

• Melting Point: Oil

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%