(1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid

• ChemBase ID: 128401
• Molecular Formular: C15H14Cl2FNO5
• Molecular Mass: 378.1797632
• Monoisotopic Mass: 377.02330613
• SMILES: F[C@@]1(C(=O)O)[C@H]2[C@@](C(=O)O)(N)[C@H](OCc3ccc(Cl)c(Cl)c3)C[C@@H]12
• Canonical SMILES: OC(=O)[C@]1(N)[C@H](OCc2ccc(c(c2)Cl)Cl)C[C@@H]2[C@H]1[C@@]2(F)C(=O)O
• InChI: InChI=1S/C15H14Cl2FNO5/c16-8-2-1-6(3-9(8)17)5-24-10-4-7-11(14(7,18)12(20)21)15(10,19)13(22)23/h1-3,7,10-11H,4-5,19H2,(H,20,21)(H,22,23)/t7-,10-,11+,14-,15+/m1/s1
• InChIKey: LFAGGDAZZKUVKO-JAGWWQSPSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
• IUPAC Traditional name: (1R,2R,3R,5R,6R)-2-amino-3-[(3,4-dichlorophenyl)methoxy]-6-fluorobicyclo[3.1.0]hexane-2,6-dicarboxylic acid
• Synonyms: MGS-0039

Database IDs

• CAS Number: 569686-87-9
• PubChem SID: 162222708
• PubChem CID: 9886034
• Chemspider ID: 8061707
• Wikipedia Title: MGS-0039

CALCULATED PROPERTIES

• Acid pKa: 1.6756183
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.2898316
• LogD (pH = 7.4): -3.6484601
• Log P: -0.39513376
• Molar Refractivity: 81.3343 cm^3
• Polarizability: 32.511803 Å^3
• Polar Surface Area: 109.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Legal Status: Non-regulated