methyl (2R,3S)-3-(acetyloxy)-2-acetamido-3-phenylpropanoate

• ChemBase ID: 183334
• Molecular Formular: C14H17NO5
• Molecular Mass: 279.28848
• Monoisotopic Mass: 279.11067265
• SMILES: [C@@H]([C@@H](OC(=O)C)c1ccccc1)(C(=O)OC)NC(=O)C
• Canonical SMILES: COC(=O)[C@@H]([C@H](c1ccccc1)OC(=O)C)NC(=O)C
• InChI: InChI=1S/C14H17NO5/c1-9(16)15-12(14(18)19-3)13(20-10(2)17)11-7-5-4-6-8-11/h4-8,12-13H,1-3H3,(H,15,16)/t12-,13+/m1/s1
• InChIKey: HOTIALBMPUOIAJ-OLZOCXBDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R,3S)-3-(acetyloxy)-2-acetamido-3-phenylpropanoate
• IUPAC Traditional name: methyl (2R,3S)-3-(acetyloxy)-2-acetamido-3-phenylpropanoate

Database IDs

• PubChem SID: 164239244
• PubChem CID: 1761195

CALCULATED PROPERTIES

• Log P: 0.56448495
• Molar Refractivity: 69.6882 cm^3
• Polarizability: 27.855587 Å^3
• Polar Surface Area: 81.7 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 11.900429
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5644848
• LogD (pH = 7.4): 0.5644728

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds