(2S,3R)-3-hydroxy-2-{[(2-nitrophenyl)sulfanyl]amino}butanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 133097
• Molecular Formular: C22H35N3O5S
• Molecular Mass: 453.5954
• Monoisotopic Mass: 453.22974224
• SMILES: C[C@H]([C@@H](C(=O)O)NSc1ccccc1[N+](=O)[O-])O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.C[C@H]([C@@H](C(=O)O)NSc1ccccc1[N+](=O)[O-])O
• InChI: InChI=1S/C12H23N.C10H12N2O5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-6(13)9(10(14)15)11-18-8-5-3-2-4-7(8)12(16)17/h11-13H,1-10H2;2-6,9,11,13H,1H3,(H,14,15)/t;6-,9+/m.1/s1
• InChIKey: CUVBJZTVYWZAQK-VPDPXZGZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,3R)-3-hydroxy-2-{[(2-nitrophenyl)sulfanyl]amino}butanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S,3R)-3-hydroxy-2-{[(2-nitrophenyl)sulfanyl]amino}butanoic acid; dicha
• Synonyms: N-(2-Nitrophenylsulfenyl)-L-threonine (dicyclohexylammonium) salt

Database IDs

• CAS Number: 14921-33-6
• MDL Number: MFCD00038496
• PubChem SID: 162227374; 24897676
• PubChem CID: 16219745

CALCULATED PROPERTIES

• Acid pKa: 1.8897429
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.0280737
• LogD (pH = 7.4): -2.1089694
• Log P: 0.117035866
• Molar Refractivity: 74.7074 cm^3
• Polarizability: 25.380537 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

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