(2S)-2-amino-4-(ethylamino)butanoic acid

• ChemBase ID: 119722
• Molecular Formular: C6H14N2O2
• Molecular Mass: 146.18756
• Monoisotopic Mass: 146.1055277
• SMILES: C(=O)([C@H](N)CCNCC)O
• Canonical SMILES: CCNCC[C@H](C(=O)O)N
• InChI: InChI=1S/C6H14N2O2/c1-2-8-4-3-5(7)6(9)10/h5,8H,2-4,7H2,1H3,(H,9,10)
• InChIKey: XEPKOIOJGLMVRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-(ethylamino)butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-(ethylamino)butanoic acid
• Synonyms: (S)-2-amino-4-(ethylamino)butanoic acid

Database IDs

• PubChem SID: 162107753
• PubChem CID: 44891253

CALCULATED PROPERTIES

• Acid pKa: 2.696706
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.586906
• LogD (pH = 7.4): -3.9035547
• Log P: -3.3727143
• Molar Refractivity: 38.0871 cm^3
• Polarizability: 15.365045 Å^3
• Polar Surface Area: 75.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true