(2S)-2-[(2,4-dinitrophenyl)amino]pentanedioic acid; bis(cyclohexanamine)

• ChemBase ID: 131632
• Molecular Formular: C23H37N5O8
• Molecular Mass: 511.56858
• Monoisotopic Mass: 511.26421317
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+](=O)[O-])N[C@@H](CCC(=O)O)C(=O)O.C1CCC(CC1)N.C1CCC(CC1)N
• Canonical SMILES: NC1CCCCC1.NC1CCCCC1.OC(=O)CC[C@@H](C(=O)O)Nc1ccc(cc1[N+](=O)[O-])[N+](=O)[O-]
• InChI: InChI=1S/C11H11N3O8.2C6H13N/c15-10(16)4-3-8(11(17)18)12-7-2-1-6(13(19)20)5-9(7)14(21)22;2*7-6-4-2-1-3-5-6/h1-2,5,8,12H,3-4H2,(H,15,16)(H,17,18);2*6H,1-5,7H2/t8-;;/m0../s1
• InChIKey: DCNBQPUKOWUYTM-JZGIKJSDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2,4-dinitrophenyl)amino]pentanedioic acid; bis(cyclohexanamine)
• IUPAC Traditional name: (2S)-2-[(2,4-dinitrophenyl)amino]pentanedioic acid; bis(cyclohexylamine)
• Synonyms: N-(2,4-Dinitrophenyl)-L-glutamic acid bis(cyclohexylammonium) salt; DNP-L-glutamic acid bis(cyclohexylammonium) salt

Database IDs

• CAS Number: 102783-75-5
• PubChem SID: 162225909
• PubChem CID: 71308462

CALCULATED PROPERTIES

• Acid pKa: 2.4371037
• H Acceptors: 9
• H Donor: 3
• LogD (pH = 5.5): -3.5771856
• LogD (pH = 7.4): -5.305435
• Log P: 1.6695892
• Molar Refractivity: 72.2701 cm^3
• Polarizability: 25.893785 Å^3
• Polar Surface Area: 178.27 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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