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

• ChemBase ID: 203787
• Molecular Formular: C15H21N5O4
• Molecular Mass: 335.35834
• Monoisotopic Mass: 335.15935418
• SMILES: C(=N)(NCCC[C@H](C(=O)O)NC(=O)CNC(=O)c1ccccc1)N
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCNC(=N)N)CNC(=O)c1ccccc1
• InChI: InChI=1S/C15H21N5O4/c16-15(17)18-8-4-7-11(14(23)24)20-12(21)9-19-13(22)10-5-2-1-3-6-10/h1-3,5-6,11H,4,7-9H2,(H,19,22)(H,20,21)(H,23,24)(H4,16,17,18)/t11-/m1/s1
• InChIKey: GFLCPYUSPYXNBV-LLVKDONJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259697
• PubChem CID: 1549431

CALCULATED PROPERTIES

• Acid pKa: 3.3176842
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -2.568501
• LogD (pH = 7.4): -2.5661778
• Log P: -2.5661793
• Molar Refractivity: 96.8409 cm^3
• Polarizability: 32.727848 Å^3
• Polar Surface Area: 157.4 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds