methyl (3R)-4-oxo-3-(phenylformamido)pentanoate

• ChemBase ID: 161286
• Molecular Formular: C13H15NO4
• Molecular Mass: 249.2625
• Monoisotopic Mass: 249.10010797
• SMILES: C(=O)(C[C@H](C(=O)C)NC(=O)c1ccccc1)OC
• Canonical SMILES: COC(=O)C[C@H](C(=O)C)NC(=O)c1ccccc1
• InChI: InChI=1S/C13H15NO4/c1-9(15)11(8-12(16)18-2)14-13(17)10-6-4-3-5-7-10/h3-7,11H,8H2,1-2H3,(H,14,17)/t11-/m1/s1
• InChIKey: CLKFNPGWMPRGHS-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (3R)-4-oxo-3-(phenylformamido)pentanoate
• IUPAC Traditional name: methyl (3R)-4-oxo-3-(phenylformamido)pentanoate
• Synonyms: (3R)-3-(Benzoylamino)-4-oxo-pentanoic Acid Methyl Ester

Database IDs

• PubChem SID: 162255421
• PubChem CID: 71313703

CALCULATED PROPERTIES

• Acid pKa: 15.050168
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.92801726
• LogD (pH = 7.4): 0.9280174
• Log P: 0.9280174
• Molar Refractivity: 64.9672 cm^3
• Polarizability: 25.090328 Å^3
• Polar Surface Area: 72.47 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate
• Apperance: White Solid

DETAILS

Toronto Research Chemicals - B207975

Aspartic Acid derivative.