2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)propanamido]hexanoic acid

• ChemBase ID: 189922
• Molecular Formular: C19H27N3O6
• Molecular Mass: 393.43418
• Monoisotopic Mass: 393.1899856
• SMILES: C(=O)(NC(C(=O)O)CCCC)C(NC(=O)CNC(=O)OCc1ccccc1)C
• Canonical SMILES: CCCCC(C(=O)O)NC(=O)C(NC(=O)CNC(=O)OCc1ccccc1)C
• InChI: InChI=1S/C19H27N3O6/c1-3-4-10-15(18(25)26)22-17(24)13(2)21-16(23)11-20-19(27)28-12-14-8-6-5-7-9-14/h5-9,13,15H,3-4,10-12H2,1-2H3,(H,20,27)(H,21,23)(H,22,24)(H,25,26)
• InChIKey: JLRXWFRRELZYHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)propanamido]hexanoic acid
• IUPAC Traditional name: 2-[2-(2-{[(benzyloxy)carbonyl]amino}acetamido)propanamido]hexanoic acid

Database IDs

• PubChem SID: 164245832
• PubChem CID: 3701261

CALCULATED PROPERTIES

• Acid pKa: 3.9896955
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.16562036
• LogD (pH = 7.4): -1.8111967
• Log P: 1.353757
• Molar Refractivity: 100.0042 cm^3
• Polarizability: 39.198406 Å^3
• Polar Surface Area: 133.83 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds