(2S)-2-amino-2-ethylpentanedioic acid

• ChemBase ID: 127231
• Molecular Formular: C7H13NO4
• Molecular Mass: 175.18242
• Monoisotopic Mass: 175.0844579
• SMILES: O=C(O)CC[C@](N)(C(=O)O)CC
• Canonical SMILES: CC[C@@](C(=O)O)(CCC(=O)O)N
• InChI: InChI=1S/C7H13NO4/c1-2-7(8,6(11)12)4-3-5(9)10/h2-4,8H2,1H3,(H,9,10)(H,11,12)/t7-/m0/s1
• InChIKey: QFYBYZLHPIALCZ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-2-ethylpentanedioic acid
• IUPAC Traditional name: (2S)-2-amino-2-ethylpentanedioic acid
• Synonyms: EGLU

Database IDs

• PubChem SID: 162221553
• PubChem CID: 5311079
• Chemspider ID: 4470613
• IUPHAR ligand ID: 1400
• Wikipedia Title: EGLU

CALCULATED PROPERTIES

• Acid pKa: 2.0948684
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -3.285685
• LogD (pH = 7.4): -5.055298
• Log P: -2.2931237
• Molar Refractivity: 40.525 cm^3
• Polarizability: 16.30556 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true