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

• ChemBase ID: 155303
• Molecular Formular: C14H28N2O5
• Molecular Mass: 304.38252
• Monoisotopic Mass: 304.19982201
• SMILES: CC(C)C[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)O)N.CC(=O)O
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)CC(C)C)N)C.CC(=O)O
• InChI: InChI=1S/C12H24N2O3.C2H4O2/c1-7(2)5-9(13)11(15)14-10(12(16)17)6-8(3)4;1-2(3)4/h7-10H,5-6,13H2,1-4H3,(H,14,15)(H,16,17);1H3,(H,3,4)/t9-,10-;/m0./s1
• InChIKey: JEUHGRPWUPRNDP-IYPAPVHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-methylpentanoic acid; acetic acid
• IUPAC Traditional name: acetic acid; leucyl-leucine
• Synonyms: Leu-Leu acetate salt

Database IDs

• CAS Number: 73237-76-0
• MDL Number: MFCD00069974
• PubChem SID: 162249441
• PubChem CID: 71312118

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

Product Information

• Empirical Formula (Hill Notation): C12H24N2O3 · C2H4O2

DETAILS

Sigma Aldrich - L4634

Amino Acid Sequence
Leu-Leu
Biochem/physiol Actions
Leucylleucine (Leu-Leu) may be used to study the functionality of dileucine motifs such as the motif responsible for internalization and targeting of vesicular acetylcholine transporter and clathrin adaptors AP-1 and AP-2. Leucylleucine may be used to study growth supplement requirements in vitro.