methyl 3-amino-3-ethylpentanoate

• ChemBase ID: 235094
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: C(C(=O)OC)C(N)(CC)CC
• Canonical SMILES: COC(=O)CC(CC)(CC)N
• InChI: InChI=1S/C8H17NO2/c1-4-8(9,5-2)6-7(10)11-3/h4-6,9H2,1-3H3
• InChIKey: XNQFICJUVHREPI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-ethylpentanoate
• IUPAC Traditional name: methyl 3-amino-3-ethylpentanoate
• Synonyms: methyl 3-amino-3-ethylpentanoate

Database IDs

• MDL Number: MFCD22056368
• PubChem SID: 164291004
• PubChem CID: 71755434

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.0340533
• LogD (pH = 7.4): -1.356143
• Log P: 0.9776277
• Molar Refractivity: 43.5769 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.367

Product Information

• Purity: 95%