(2R)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanoic acid

• ChemBase ID: 133559
• Molecular Formular: C12H24N2O3
• Molecular Mass: 244.33056
• Monoisotopic Mass: 244.17869264
• SMILES: CC(C)C[C@@H](C(=O)N[C@H](CC(C)C)C(=O)O)N
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@@H](C(=O)O)CC(C)C)N)C
• InChI: InChI=1S/C12H24N2O3/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17)/t9-,10+/m0/s1
• InChIKey: LCPYQJIKPJDLLB-VHSXEESVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanoic acid
• Synonyms: Leu-D-Leu

Database IDs

• CAS Number: 17665-02-0
• MDL Number: MFCD00066071
• PubChem SID: 24896339; 162227836
• PubChem CID: 6992076

CALCULATED PROPERTIES

• Acid pKa: 4.1105795
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.8806917
• LogD (pH = 7.4): -0.90237457
• Log P: -0.8719565
• Molar Refractivity: 65.1419 cm^3
• Polarizability: 26.099276 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C