(2S)-3-(4-hydroxyphenyl)-2-{[(2-nitrophenyl)sulfanyl]amino}propanoic acid; N-cyclohexylcyclohexanamine

• ChemBase ID: 134370
• Molecular Formular: C27H37N3O5S
• Molecular Mass: 515.66478
• Monoisotopic Mass: 515.2453923
• SMILES: c1ccc(c(c1)[N+](=O)[O-])SN[C@@H](Cc1ccc(cc1)O)C(=O)O.C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@H](Cc1ccc(cc1)O)NSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H14N2O5S.C12H23N/c18-11-7-5-10(6-8-11)9-12(15(19)20)16-23-14-4-2-1-3-13(14)17(21)22;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-8,12,16,18H,9H2,(H,19,20);11-13H,1-10H2/t12-;/m0./s1
• InChIKey: YDRHRXMLHGDAIL-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-(4-hydroxyphenyl)-2-{[(2-nitrophenyl)sulfanyl]amino}propanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-3-(4-hydroxyphenyl)-2-{[(2-nitrophenyl)sulfanyl]amino}propanoic acid; dicha
• Synonyms: N-(2-Nitrophenylsulfenyl)-L-tyrosine (dicyclohexylammonium) salt

Database IDs

• CAS Number: 7675-56-1
• MDL Number: MFCD00057752
• PubChem SID: 162228646
• PubChem CID: 71308797

CALCULATED PROPERTIES

• Acid pKa: 2.1243174
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.0676507
• LogD (pH = 7.4): -0.10196203
• Log P: 1.8542321
• Molar Refractivity: 95.3448 cm^3
• Polarizability: 33.035152 Å^3
• Polar Surface Area: 115.38 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: yellow crystalline

Safety Information

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