2-[2-(2-amino-4-methylpentanamido)-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid

• ChemBase ID: 104240
• Molecular Formular: C21H33N3O5
• Molecular Mass: 407.50382
• Monoisotopic Mass: 407.24202117
• SMILES: CC(C)CC(N)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(O)cc1)C(=O)O
• Canonical SMILES: CC(CC(C(=O)NC(C(=O)O)Cc1ccc(cc1)O)NC(=O)C(CC(C)C)N)C
• InChI: InChI=1S/C21H33N3O5/c1-12(2)9-16(22)19(26)23-17(10-13(3)4)20(27)24-18(21(28)29)11-14-5-7-15(25)8-6-14/h5-8,12-13,16-18,25H,9-11,22H2,1-4H3,(H,23,26)(H,24,27)(H,28,29)
• InChIKey: UCNNZELZXFXXJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-amino-4-methylpentanamido)-4-methylpentanamido]-3-(4-hydroxyphenyl)propanoic acid
• IUPAC Traditional name: leu-leu-tyr
• Synonyms: LEU-LEU-TYR; Leu-Leu-Tyr

Database IDs

• CAS Number: 20368-24-5
• MDL Number: MFCD00057825
• PubChem SID: 162091873
• PubChem CID: 4584009

CALCULATED PROPERTIES

• Acid pKa: 3.5482695
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -0.05628303
• LogD (pH = 7.4): -0.124290794
• Log P: -0.055704735
• Molar Refractivity: 109.0392 cm^3
• Polarizability: 43.040985 Å^3
• Polar Surface Area: 141.75 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C21H33N3O5