(2R)-2-[(2R)-2-[(2R)-2-azaniumyl-3-phenylpropanamido]propanamido]-5-carbamimidamidopentanoic acid trifluoroacetate

• ChemBase ID: 181120
• Molecular Formular: C20H29F3N6O6
• Molecular Mass: 506.4760696
• Monoisotopic Mass: 506.21006734
• SMILES: C(C(=O)[O-])(F)(F)F.C(=O)(N[C@@H](C(=O)N[C@@H](C(=O)O)CCCNC(=N)N)C)[C@H]([NH3+])Cc1ccccc1
• Canonical SMILES: [O-]C(=O)C(F)(F)F.NC(=N)NCCC[C@H](C(=O)O)NC(=O)[C@H](NC(=O)[C@@H](Cc1ccccc1)[NH3+])C
• InChI: InChI=1S/C18H28N6O4.C2HF3O2/c1-11(23-16(26)13(19)10-12-6-3-2-4-7-12)15(25)24-14(17(27)28)8-5-9-22-18(20)21;3-2(4,5)1(6)7/h2-4,6-7,11,13-14H,5,8-10,19H2,1H3,(H,23,26)(H,24,25)(H,27,28)(H4,20,21,22);(H,6,7)/t11-,13-,14-;/m1./s1
• InChIKey: WNXJNLYBCIIWGZ-JUDVJHIWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2R)-2-[(2R)-2-azaniumyl-3-phenylpropanamido]propanamido]-5-carbamimidamidopentanoic acid trifluoroacetate
• IUPAC Traditional name: (2R)-2-[(2R)-2-[(2R)-2-ammonio-3-phenylpropanamido]propanamido]-5-carbamimidamidopentanoic acid trifluoroacetate

Database IDs

• PubChem SID: 164237030
• PubChem CID: 52993153

CALCULATED PROPERTIES

• Acid pKa: 3.5233598
• H Acceptors: 7
• H Donor: 7
• LogD (pH = 5.5): -4.7051888
• LogD (pH = 7.4): -3.0321398
• Log P: -2.5573213
• Molar Refractivity: 124.4297 cm^3
• Polarizability: 39.897644 Å^3
• Polar Surface Area: 185.04 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: CF3COO-
• Description: Conformers
• Classification: Derivatives & analogs of Natural Compounds