(2R)-2-(6-{[(benzyloxy)carbonyl]amino}hexanamido)-6-carbamimidamidohexanoic acid

• ChemBase ID: 192776
• Molecular Formular: C21H33N5O5
• Molecular Mass: 435.51722
• Monoisotopic Mass: 435.24816918
• SMILES: C(=N)(NCCCC[C@H](C(=O)O)NC(=O)CCCCCNC(=O)OCc1ccccc1)N
• Canonical SMILES: O=C(N[C@@H](C(=O)O)CCCCNC(=N)N)CCCCCNC(=O)OCc1ccccc1
• InChI: InChI=1S/C21H33N5O5/c22-20(23)24-13-8-6-11-17(19(28)29)26-18(27)12-5-2-7-14-25-21(30)31-15-16-9-3-1-4-10-16/h1,3-4,9-10,17H,2,5-8,11-15H2,(H,25,30)(H,26,27)(H,28,29)(H4,22,23,24)/t17-/m1/s1
• InChIKey: GERRYTJYUNNIQZ-QGZVFWFLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-(6-{[(benzyloxy)carbonyl]amino}hexanamido)-6-carbamimidamidohexanoic acid
• IUPAC Traditional name: (2R)-2-(6-{[(benzyloxy)carbonyl]amino}hexanamido)-6-carbamimidamidohexanoic acid

Database IDs

• PubChem SID: 164248686
• PubChem CID: 16397914

CALCULATED PROPERTIES

• Acid pKa: 3.8454752
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -0.22505832
• LogD (pH = 7.4): -0.21727954
• Log P: -0.21723054
• Molar Refractivity: 125.664 cm^3
• Polarizability: 44.640022 Å^3
• Polar Surface Area: 166.63 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds