2-{[(2-nitrophenyl)sulfanyl]amino}acetic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 132663
• Molecular Formular: C20H31N3O4S
• Molecular Mass: 409.54284
• Monoisotopic Mass: 409.20352749
• SMILES: c1ccc(c(c1)[N+](=O)[O-])SNCC(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)CNSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H23N.C8H8N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;11-8(12)5-9-15-7-4-2-1-3-6(7)10(13)14/h11-13H,1-10H2;1-4,9H,5H2,(H,11,12)
• InChIKey: QHKBANTYLBSWKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-nitrophenyl)sulfanyl]amino}acetic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: dicha; {[(2-nitrophenyl)sulfanyl]amino}acetic acid
• Synonyms: N-(2-Nitrophenylsulfenyl)glycine (dicyclohexylammonium) salt

Database IDs

• CAS Number: 7675-47-0
• EC Number: 231-651-0
• MDL Number: MFCD00038483
• PubChem SID: 162226940
• PubChem CID: 56842016

CALCULATED PROPERTIES

• Acid pKa: 1.7190335
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.0540148
• LogD (pH = 7.4): -2.0576293
• Log P: -0.14452226
• Molar Refractivity: 64.251 cm^3
• Polarizability: 21.05543 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: yellow powder

Safety Information

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

DETAILS

Sigma Aldrich - N5378

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