2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid

• ChemBase ID: 132817
• Molecular Formular: C20H31N3O4S
• Molecular Mass: 409.54284
• Monoisotopic Mass: 409.20352749
• SMILES: CC(C)CC(C(=O)NC(Cc1ccccc1)C(=O)O)NC(=O)C(CCSC)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccccc1)CC(C)C)N
• InChI: InChI=1S/C20H31N3O4S/c1-13(2)11-16(22-18(24)15(21)9-10-28-3)19(25)23-17(20(26)27)12-14-7-5-4-6-8-14/h4-8,13,15-17H,9-12,21H2,1-3H3,(H,22,24)(H,23,25)(H,26,27)
• InChIKey: CHDYFPCQVUOJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[2-amino-4-(methylsulfanyl)butanamido]-4-methylpentanamido}-3-phenylpropanoic acid
• IUPAC Traditional name: met-leu-phe
• Synonyms: Met-Leu-Phe acetate salt

Database IDs

• CAS Number: 59881-08-2
• MDL Number: MFCD00055795
• PubChem SID: 24897066; 162227094
• PubChem CID: 4105

CALCULATED PROPERTIES

• Acid pKa: 3.7548444
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): -0.35643837
• LogD (pH = 7.4): -0.42118216
• Log P: -0.35420257
• Molar Refractivity: 110.4734 cm^3
• Polarizability: 43.6418 Å^3
• Polar Surface Area: 121.52 Å^2
• Rotatable Bonds: 12
• 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

• Purity: ≥97% (HPLC)

DETAILS

Sigma Aldrich - M6014

Quality
Exhibits very weak chemotactic properties.