ethyl (2R,3R)-3-(3-aminophenyl)-2-acetamido-3-hydroxypropanoate

• ChemBase ID: 184237
• Molecular Formular: C13H18N2O4
• Molecular Mass: 266.29302
• Monoisotopic Mass: 266.12665707
• SMILES: [C@@H]([C@@H](c1cc(N)ccc1)O)(C(=O)OCC)NC(=O)C
• Canonical SMILES: CCOC(=O)[C@@H]([C@@H](c1cccc(c1)N)O)NC(=O)C
• InChI: InChI=1S/C13H18N2O4/c1-3-19-13(18)11(15-8(2)16)12(17)9-5-4-6-10(14)7-9/h4-7,11-12,17H,3,14H2,1-2H3,(H,15,16)/t11-,12-/m1/s1
• InChIKey: KORALONGOVHBBY-VXGBXAGGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2R,3R)-3-(3-aminophenyl)-2-acetamido-3-hydroxypropanoate
• IUPAC Traditional name: ethyl (2R,3R)-3-(3-aminophenyl)-2-acetamido-3-hydroxypropanoate

Database IDs

• PubChem SID: 164240147
• PubChem CID: 1779026

CALCULATED PROPERTIES

• Acid pKa: 12.109543
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.36392993
• LogD (pH = 7.4): -0.34896034
• Log P: -0.34875843
• Molar Refractivity: 69.9857 cm^3
• Polarizability: 26.994253 Å^3
• Polar Surface Area: 101.65 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds