ethyl (2S)-2-amino-3-hydroxypropanoate

• ChemBase ID: 806787
• Molecular Formular: C5H11NO3
• Molecular Mass: 133.14574
• Monoisotopic Mass: 133.07389322
• SMILES: C(=O)([C@H](CO)N)OCC
• Canonical SMILES: CCOC(=O)[C@H](CO)N
• InChI: InChI=1S/C5H11NO3/c1-2-9-5(8)4(6)3-7/h4,7H,2-3,6H2,1H3/t4-/m0/s1
• InChIKey: GKCXXDSWWDWUHS-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (2S)-2-amino-3-hydroxypropanoate
• IUPAC Traditional name: ethyl (2S)-2-amino-3-hydroxypropanoate
• Synonyms: (S)-ETHYL 2-AMINO-3-HYDROXYPROPANOATE

CALCULATED PROPERTIES

• Acid pKa: 14.88079
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.4517636
• LogD (pH = 7.4): -1.2235314
• Log P: -1.1229193
• Molar Refractivity: 31.5587 cm^3
• Polarizability: 12.918445 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%