(2S)-3-carbamoyl-2-{[(2-nitrophenyl)sulfanyl]amino}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 133676
• Molecular Formular: C22H34N4O5S
• Molecular Mass: 466.59416
• Monoisotopic Mass: 466.22499121
• SMILES: c1ccc(c(c1)[N+](=O)[O-])SN[C@@H](CC(=O)N)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.NC(=O)C[C@@H](C(=O)O)NSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H23N.C10H11N3O5S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-9(14)5-6(10(15)16)12-19-8-4-2-1-3-7(8)13(17)18/h11-13H,1-10H2;1-4,6,12H,5H2,(H2,11,14)(H,15,16)/t;6-/m.0/s1
• InChIKey: VAEHYJPYTMRQNC-ZCMDIHMWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-carbamoyl-2-{[(2-nitrophenyl)sulfanyl]amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-3-carbamoyl-2-{[(2-nitrophenyl)sulfanyl]amino}propanoic acid; dicha
• Synonyms: N-(2-Nitrophenylsulfenyl)-L-asparagine (dicyclohexylammonium) salt

Database IDs

• CAS Number: 7675-59-4
• MDL Number: MFCD00070214
• PubChem SID: 162227953
• PubChem CID: 71308698

CALCULATED PROPERTIES

• Acid pKa: 1.8896916
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.8520236
• LogD (pH = 7.4): -2.9298072
• Log P: -0.5054716
• Molar Refractivity: 76.6025 cm^3
• Polarizability: 26.01109 Å^3
• Polar Surface Area: 138.24 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

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

DETAILS

Sigma Aldrich - N4878

Biochem/physiol Actions
N-(2-Nitrophenylsulfenyl)-L-asparagine (dicyclohexylammonium) salt is the stable NPS derivative of L-asparagine.