(2R)-2-amino-4-(2-aminoethoxy)butanoic acid

• ChemBase ID: 2680
• Molecular Formular: C6H14N2O3
• Molecular Mass: 162.18696
• Monoisotopic Mass: 162.10044232
• SMILES: NCCOCC[C@@H](N)C(=O)O
• Canonical SMILES: N[C@@H](C(=O)O)CCOCCN
• InChI: InChI=1S/C6H14N2O3/c7-2-4-11-3-1-5(8)6(9)10/h5H,1-4,7-8H2,(H,9,10)/t5-/m1/s1
• InChIKey: FDDYPVBIHWFLOI-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-4-(2-aminoethoxy)butanoic acid
• IUPAC Traditional name: (2R)-2-amino-4-(2-aminoethoxy)butanoic acid
• Synonyms: 2-Amino-4-(2-Amino-Ethoxy)-Butyric Acid

Database IDs

• PubChem SID: 46508365; 160966129
• PubChem CID: 46936543

CALCULATED PROPERTIES

JChem

• Acid pKa: 2.446205
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -6.9212823
• LogD (pH = 7.4): -5.7185845
• Log P: -4.390948
• Molar Refractivity: 39.6074 cm^3
• Polarizability: 16.099655 Å^3
• Polar Surface Area: 98.57 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -3.73
• LOG S: -0.01
• Solubility (Water): 1.59e+02 g/l

DETAILS

DrugBank - DB02971

Drug information: experimental