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

• ChemBase ID: 102670
• Molecular Formular: C27H37N3O4S
• Molecular Mass: 499.66538
• Monoisotopic Mass: 499.25047768
• SMILES: OC(=O)[C@H](Cc1ccccc1)NSc1c(cccc1)[N+](=O)[O-].C1CCC(CC1)NC1CCCCC1
• Canonical SMILES: C1CCC(CC1)NC1CCCCC1.OC(=O)[C@H](Cc1ccccc1)NSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C15H14N2O4S.C12H23N/c18-15(19)12(10-11-6-2-1-3-7-11)16-22-14-9-5-4-8-13(14)17(20)21;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-9,12,16H,10H2,(H,18,19);11-13H,1-10H2/t12-;/m0./s1
• InChIKey: UYWPNAPHKKHNKE-YDALLXLXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2-nitrophenyl)sulfanyl]amino}-3-phenylpropanoic acid; N-cyclohexylcyclohexanamine
• IUPAC Traditional name: (2S)-2-{[(2-nitrophenyl)sulfanyl]amino}-3-phenylpropanoic acid; dicha
• Synonyms: N-(2-Nitrophenylsulfenyl)-L-phenylalanine (dicyclohexylammonium) salt; N-o-NPS-L-PHENYLALANINE DICYCLOHEXYLAMMONIUM SALT

Database IDs

• CAS Number: 2688-22-4
• PubChem SID: 162088165
• PubChem CID: 14169667

CALCULATED PROPERTIES

• Acid pKa: 2.2706208
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.5274309
• LogD (pH = 7.4): 0.24474053
• Log P: 2.2685602
• Molar Refractivity: 93.3639 cm^3
• Polarizability: 32.396942 Å^3
• Polar Surface Area: 95.15 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)

DETAILS

MP Biomedicals - 02102534

Dicyclohexylammonium Salt
Yellow crystals