(2S)-2-amino-N-{3-[(2S)-2-amino-4-methylpentanamido]propyl}-4-methylpentanamide

• ChemBase ID: 302573
• Molecular Formular: C15H32N4O2
• Molecular Mass: 300.44018
• Monoisotopic Mass: 300.25252628
• SMILES: CC(C)C[C@@H](C(=O)NCCCNC(=O)[C@H](CC(C)C)N)N
• Canonical SMILES: N[C@H](C(=O)NCCCNC(=O)[C@H](CC(C)C)N)CC(C)C
• InChI: InChI=1S/C15H32N4O2/c1-10(2)8-12(16)14(20)18-6-5-7-19-15(21)13(17)9-11(3)4/h10-13H,5-9,16-17H2,1-4H3,(H,18,20)(H,19,21)/t12-,13-/m0/s1
• InChIKey: LHCIKPTZQNAQEL-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-N-{3-[(2S)-2-amino-4-methylpentanamido]propyl}-4-methylpentanamide
• IUPAC Traditional name: (2S)-2-amino-N-{3-[(2S)-2-amino-4-methylpentanamido]propyl}-4-methylpentanamide
• Synonyms: Poly-L-leucine-1,3-diaminopropane; 聚-L-亮氨酸-1,3-二氨基丙烷

Database IDs

• MDL Number: MFCD03100958

CALCULATED PROPERTIES

• Acid pKa: 15.681413
• H Acceptors: 4
• H Donor: 4
• LogD (pH = 5.5): -5.2859817
• LogD (pH = 7.4): -2.0606208
• Log P: 0.07269938
• Molar Refractivity: 84.676 cm^3
• Polarizability: 33.827736 Å^3
• Polar Surface Area: 110.24 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Safety Statements: 22-24/25
• TSCA Listed: 否

REFERENCES

• Heterogeneous type enantioselective epoxidation catalyst.