(2S,4R)-2-amino-4-hydroxy-4-[(trifluoroberyllio)oxy]butanoic acid

• ChemBase ID: 3775
• Molecular Formular: C4H8BeF3NO4
• Molecular Mass: 200.1180116
• Monoisotopic Mass: 200.0527246
• SMILES: N[C@@H](C[C@H](O)O[Be](F)(F)F)C(=O)O
• Canonical SMILES: O[C@H](O[Be](F)(F)F)C[C@@H](C(=O)O)N
• InChI: InChI=1S/C4H8NO4.Be.3FH/c5-2(4(8)9)1-3(6)7;;;;/h2-3,6H,1,5H2,(H,8,9);;3*1H/q-1;+4;;;/p-3/t2-,3+;;;;/m0..../s1
• InChIKey: HSAVTCVIBRBWGG-VKZMHLLXSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-2-amino-4-hydroxy-4-[(trifluoroberyllio)oxy]butanoic acid
• IUPAC Traditional name: (2S,4R)-2-amino-4-hydroxy-4-[(trifluoroberyllio)oxy]butanoic acid
• Synonyms: Aspartate Beryllium Trifluoride

Database IDs

• PubChem SID: 160967212; 46508457
• PubChem CID: 46936905

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.2884486
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -2.8239527
• LogD (pH = 7.4): -2.8316019
• Log P: -2.8239288
• Molar Refractivity: 30.8122 cm^3
• Polarizability: 13.608015 Å^3
• Polar Surface Area: 92.78 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -1.46
• LOG S: -2.87
• Solubility (Water): 2.72e-01 g/l

DETAILS

DrugBank - DB04156

Drug information: experimental