(2S)-2-(N-benzoyl-1-phenylformamido)-5-carbamimidamidopentanoic acid

• ChemBase ID: 112232
• Molecular Formular: C20H22N4O4
• Molecular Mass: 382.41308
• Monoisotopic Mass: 382.1641052
• SMILES: NC(=N)NCCC[C@H](N(C(=O)c1ccccc1)C(=O)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)[C@@H](N(C(=O)c1ccccc1)C(=O)c1ccccc1)CCCNC(=N)N
• InChI: InChI=1S/C20H22N4O4/c21-20(22)23-13-7-12-16(19(27)28)24(17(25)14-8-3-1-4-9-14)18(26)15-10-5-2-6-11-15/h1-6,8-11,16H,7,12-13H2,(H,27,28)(H4,21,22,23)/t16-/m0/s1
• InChIKey: YVYQVULBCFFYHH-INIZCTEOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(N-benzoyl-1-phenylformamido)-5-carbamimidamidopentanoic acid
• IUPAC Traditional name: (2S)-2-(N-benzoyl-1-phenylformamido)-5-carbamimidamidopentanoic acid
• Synonyms: DIBENZOYL-L-ARGININE

Database IDs

• PubChem SID: 162106643
• PubChem CID: 25021505

CALCULATED PROPERTIES

• Acid pKa: 3.3180308
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): 0.379563
• LogD (pH = 7.4): 0.38188338
• Log P: 0.38186768
• Molar Refractivity: 114.2738 cm^3
• Polarizability: 39.050587 Å^3
• Polar Surface Area: 136.58 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05223071

MP Biomedicals Rare Chemical collection