2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]acetamido}-4-(methylsulfanyl)butanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 133367
• Molecular Formular: C17H32N4O5S3
• Molecular Mass: 468.65478
• Monoisotopic Mass: 468.15348314
• SMILES: CSCCC(C(=O)NCC(=O)NC(CCSC)C(=O)NC(CCSC)C(=O)O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)O)CCSC)NC(=O)CNC(=O)C(CCSC)N
• InChI: InChI=1S/C17H32N4O5S3/c1-27-7-4-11(18)15(23)19-10-14(22)20-12(5-8-28-2)16(24)21-13(17(25)26)6-9-29-3/h11-13H,4-10,18H2,1-3H3,(H,19,23)(H,20,22)(H,21,24)(H,25,26)
• InChIKey: BOCWTHDHJPOLAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]acetamido}-4-(methylsulfanyl)butanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]acetamido}-4-(methylsulfanyl)butanamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: Met-Gly-Met-Met

Database IDs

• CAS Number: 14517-45-4
• MDL Number: MFCD00133531
• PubChem SID: 24896946; 162227644
• PubChem CID: 5062077

CALCULATED PROPERTIES

• Acid pKa: 3.6543214
• H Acceptors: 6
• H Donor: 5
• LogD (pH = 5.5): -3.068695
• LogD (pH = 7.4): -3.1346977
• Log P: -3.0673544
• Molar Refractivity: 119.1617 cm^3
• Polarizability: 46.994545 Å^3
• Polar Surface Area: 150.62 Å^2
• Rotatable Bonds: 16
• 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%

DETAILS

Sigma Aldrich - M4786

Amino Acid Sequence
Met-Gly-Met-Met
Biochem/physiol Actions
Met-Gly-Met-Met is a peptide substrate.