methyl (2S)-2-(ethylamino)-3-methylbutanoate

• ChemBase ID: 294949
• Molecular Formular: C8H17NO2
• Molecular Mass: 159.22608
• Monoisotopic Mass: 159.12592879
• SMILES: CCN[C@@H](C(C)C)C(=O)OC
• Canonical SMILES: CCN[C@H](C(=O)OC)C(C)C
• InChI: InChI=1S/C8H17NO2/c1-5-9-7(6(2)3)8(10)11-4/h6-7,9H,5H2,1-4H3/t7-/m0/s1
• InChIKey: XATDCKLAMMLRGR-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2S)-2-(ethylamino)-3-methylbutanoate
• IUPAC Traditional name: methyl (2S)-2-(ethylamino)-3-methylbutanoate
• Synonyms: methyl (2S)-2-(ethylamino)-3-methylbutanoate

Database IDs

• CAS Number: 222550-60-9
• PubChem SID: 180680480
• PubChem CID: 43386401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.20583385
• LogD (pH = 7.4): 1.1145419
• Log P: 1.2440664
• Molar Refractivity: 43.7852 cm^3
• Polarizability: 17.757055 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true