(2S)-4-hydroxy-1-[(2-nitrophenyl)sulfanyl]pyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 131262
• Molecular Formular: C23H35N3O5S
• Molecular Mass: 465.6061
• Monoisotopic Mass: 465.22974224
• SMILES: c1ccc(c(c1)[N+](=O)[O-])SN1CC(C[C@H]1C(=O)O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC1CN([C@@H](C1)C(=O)O)Sc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H23N.C11H12N2O5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;14-7-5-9(11(15)16)12(6-7)19-10-4-2-1-3-8(10)13(17)18/h11-13H,1-10H2;1-4,7,9,14H,5-6H2,(H,15,16)/t;7?,9-/m.0/s1
• InChIKey: APVXEQLZSRIUHG-HZSUOFROSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-hydroxy-1-[(2-nitrophenyl)sulfanyl]pyrrolidine-2-carboxylic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-4-hydroxy-1-[(2-nitrophenyl)sulfanyl]pyrrolidine-2-carboxylic acid; dicha
• Synonyms: N-(2-Nitrophenylsulfenyl)-L-hydroxyproline (dicyclohexylammonium) salt

Database IDs

• CAS Number: 7675-54-9
• MDL Number: MFCD00038481
• PubChem SID: 24897736; 162225540
• PubChem CID: 16219756

CALCULATED PROPERTIES

• Acid pKa: 3.111264
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.5364673
• LogD (pH = 7.4): -2.6360328
• Log P: 0.8237711
• Molar Refractivity: 67.137 cm^3
• Polarizability: 26.497557 Å^3
• Polar Surface Area: 106.59 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C