(1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

• ChemBase ID: 127232
• Molecular Formular: C8H11NO4
• Molecular Mass: 185.17724
• Monoisotopic Mass: 185.06880784
• SMILES: O=C(O)[C@H]1[C@@H]2CC[C@](C(=O)O)(N)[C@@H]12
• Canonical SMILES: OC(=O)[C@H]1[C@H]2[C@H]1[C@](CC2)(N)C(=O)O
• InChI: InChI=1S/C8H11NO4/c9-8(7(12)13)2-1-3-4(5(3)8)6(10)11/h3-5H,1-2,9H2,(H,10,11)(H,12,13)/t3-,4-,5-,8-/m0/s1
• InChIKey: VTAARTQTOOYTES-RGDLXGNYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,6S)-2-aminobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
• IUPAC Traditional name: eglumegad
• Synonyms: Eglumegad

Database IDs

• CAS Number: 176199-48-7
• PubChem SID: 162221554
• PubChem CID: 213056
• Chemspider ID: 184747
• IUPHAR ligand ID: 1396
• Unique Ingredient Identifier: ONU5A67T2S
• Wikipedia Title: Eglumegad

CALCULATED PROPERTIES

• Acid pKa: 1.827542
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -4.22399
• LogD (pH = 7.4): -5.9269476
• Log P: -2.9117362
• Molar Refractivity: 41.3133 cm^3
• Polarizability: 16.72237 Å^3
• Polar Surface Area: 100.62 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true