(2S)-5-carbamimidamido-2-dodecanamidopentanoic acid

• ChemBase ID: 185755
• Molecular Formular: C18H36N4O3
• Molecular Mass: 356.50344
• Monoisotopic Mass: 356.27874103
• SMILES: C(=N)(NCCC[C@@H](C(=O)O)NC(=O)CCCCCCCCCCC)N
• Canonical SMILES: CCCCCCCCCCCC(=O)N[C@H](C(=O)O)CCCNC(=N)N
• InChI: InChI=1S/C18H36N4O3/c1-2-3-4-5-6-7-8-9-10-13-16(23)22-15(17(24)25)12-11-14-21-18(19)20/h15H,2-14H2,1H3,(H,22,23)(H,24,25)(H4,19,20,21)/t15-/m0/s1
• InChIKey: XTJKNGLLPGBHHO-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-5-carbamimidamido-2-dodecanamidopentanoic acid
• IUPAC Traditional name: (2S)-5-carbamimidamido-2-dodecanamidopentanoic acid

Database IDs

• PubChem SID: 164241665
• PubChem CID: 6451888

CALCULATED PROPERTIES

• Acid pKa: 3.785855
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): 1.3797351
• LogD (pH = 7.4): 1.3865273
• Log P: 1.38657
• Molar Refractivity: 109.4028 cm^3
• Polarizability: 38.6209 Å^3
• Polar Surface Area: 128.3 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds