N-cyclohexylcyclohexanaminium 2-{[(2-nitrophenyl)sulfanyl]amino}pentanoate

• ChemBase ID: 102669
• Molecular Formular: C23H37N3O4S
• Molecular Mass: 451.62258
• Monoisotopic Mass: 451.25047768
• SMILES: CCCC(NSc1ccccc1[N+](=O)[O-])C(=O)[O-].C1CCC(CC1)[NH2+]C1CCCCC1
• Canonical SMILES: C1CCC(CC1)[NH2+]C1CCCCC1.CCCC(C(=O)[O-])NSc1ccccc1[N+](=O)[O-]
• InChI: InChI=1S/C12H23N.C11H14N2O4S/c1-3-7-11(8-4-1)13-12-9-5-2-6-10-12;1-2-5-8(11(14)15)12-18-10-7-4-3-6-9(10)13(16)17/h11-13H,1-10H2;3-4,6-8,12H,2,5H2,1H3,(H,14,15)
• InChIKey: WHBSGLKXXQLIEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-cyclohexylcyclohexanaminium 2-{[(2-nitrophenyl)sulfanyl]amino}pentanoate
• IUPAC Traditional name: dicyclohexylammonium 2-{[(2-nitrophenyl)sulfanyl]amino}pentanoate
• Synonyms: N-o-NPS-DL-NORVALINE

Database IDs

• CAS Number: 104809-37-2
• PubChem SID: 162088976
• PubChem CID: 44134864

CALCULATED PROPERTIES

• Polar Surface Area: 97.98 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 2.1058137
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.74021685
• LogD (pH = 7.4): -0.4656588
• Log P: 1.4052591
• Molar Refractivity: 88.707 cm^3
• Polarizability: 26.414753 Å^3

DETAILS

MP Biomedicals - 02102533

Dicyclohexylammonium Salt
Yellow crystals