(2R)-2-amino-5-{[(2R)-2,6-diaminohexanoyl]oxy}-5-oxopentanoyl (2R)-2,6-diaminohexanoate

• ChemBase ID: 797578
• Molecular Formular: C17H33N5O6
• Molecular Mass: 403.47382
• Monoisotopic Mass: 403.2430838
• SMILES: N[C@H](CCC(=O)OC(=O)[C@@H](CCCCN)N)C(=O)OC(=O)[C@@H](CCCCN)N
• Canonical SMILES: NCCCC[C@H](C(=O)OC(=O)CC[C@H](C(=O)OC(=O)[C@@H](CCCCN)N)N)N
• InChI: InChI=1S/C17H33N5O6/c18-9-3-1-5-11(20)15(24)27-14(23)8-7-13(22)17(26)28-16(25)12(21)6-2-4-10-19/h11-13H,1-10,18-22H2/t11-,12-,13-/m1/s1
• InChIKey: VNMJIHIGQJLLGD-JHJVBQTASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-5-{[(2R)-2,6-diaminohexanoyl]oxy}-5-oxopentanoyl (2R)-2,6-diaminohexanoate
• IUPAC Traditional name: (2R)-2-amino-5-{[(2R)-2,6-diaminohexanoyl]oxy}-5-oxopentanoyl (2R)-2,6-diaminohexanoate
• Synonyms: L-Lysine L-glutamate

Database IDs

• CAS Number: 5408-52-6

CALCULATED PROPERTIES

• H Acceptors: 9
• H Donor: 5
• LogD (pH = 5.5): -13.694168
• LogD (pH = 7.4): -8.161724
• Log P: -2.084742
• Molar Refractivity: 100.4959 cm^3
• Polarizability: 41.425232 Å^3
• Polar Surface Area: 216.84 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%