(2R)-5-(1-nitrocarbamimidamido)-2-[2-(phenylformamido)acetamido]pentanoic acid

• ChemBase ID: 183675
• Molecular Formular: C15H20N6O6
• Molecular Mass: 380.3559
• Monoisotopic Mass: 380.14443239
• SMILES: [N+](=O)(NC(=N)NCCC[C@H](C(=O)O)NC(=O)CNC(=O)c1ccccc1)[O-]
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=N)N[N+](=O)[O-])CNC(=O)c1ccccc1
• InChI: InChI=1S/C15H20N6O6/c16-15(20-21(26)27)17-8-4-7-11(14(24)25)19-12(22)9-18-13(23)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,18,23)(H,19,22)(H,24,25)(H3,16,17,20)/t11-/m1/s1
• InChIKey: VENFEWYFHNCMEV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-5-(1-nitrocarbamimidamido)-2-[2-(phenylformamido)acetamido]pentanoic acid
• IUPAC Traditional name: (2R)-5-(1-nitrocarbamimidamido)-2-[2-(phenylformamido)acetamido]pentanoic acid

Database IDs

• PubChem SID: 164239585
• PubChem CID: 16395769

CALCULATED PROPERTIES

• Acid pKa: 3.3627005
• H Acceptors: 9
• H Donor: 6
• LogD (pH = 5.5): -2.2305558
• LogD (pH = 7.4): -3.4290805
• Log P: -2.155385
• Molar Refractivity: 103.8272 cm^3
• Polarizability: 34.712223 Å^3
• Polar Surface Area: 189.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds