tert-butyl N-[(3S)-1-diazo-6-(1-nitrocarbamimidamido)-2-oxohexan-3-yl]carbamate

• ChemBase ID: 106501
• Molecular Formular: C12H21N7O5
• Molecular Mass: 343.33904
• Monoisotopic Mass: 343.16041681
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCNC(=N)N[N+](=O)[O-])C(=O)C=[N+]=[N-]
• Canonical SMILES: [N-]=[N+]=CC(=O)[C@@H](NC(=O)OC(C)(C)C)CCCNC(=N)N[N+](=O)[O-]
• InChI: InChI=1S/C12H21N7O5/c1-12(2,3)24-11(21)17-8(9(20)7-16-14)5-4-6-15-10(13)18-19(22)23/h7-8H,4-6H2,1-3H3,(H,17,21)(H3,13,15,18)/t8-/m0/s1
• InChIKey: JDMSWNJLDISOJK-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-[(3S)-1-diazo-6-(1-nitrocarbamimidamido)-2-oxohexan-3-yl]carbamate
• IUPAC Traditional name: tert-butyl N-[(3S)-1-diazo-6-(1-nitrocarbamimidamido)-2-oxohexan-3-yl]carbamate
• Synonyms: Boc-Arg(NO2)-DMK; Boc-R(NO2)-DMK; Boc-Arg(NO2)-Diazomethylketone

Database IDs

• PubChem SID: 162105501
• PubChem CID: 13042152

CALCULATED PROPERTIES

• Rotatable Bonds: 10
• Lipinski's Rule of Five: true
• Acid pKa: 8.934779
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): -0.11725508
• LogD (pH = 7.4): -0.63430035
• Log P: -0.6706307
• Molar Refractivity: 92.8898 cm^3
• Polarizability: 31.204008 Å^3
• Polar Surface Area: 166.2 Å^2