2-amino-N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}-4-(methylsulfanyl)butanamide

• ChemBase ID: 104370
• Molecular Formular: C23H30N4O4S
• Molecular Mass: 458.5737
• Monoisotopic Mass: 458.19877646
• SMILES: CSCCC(N)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(Cc1ccccc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)Cc1ccc(cc1)O)N
• InChI: InChI=1S/C23H30N4O4S/c1-32-12-11-18(24)22(30)27-20(14-16-7-9-17(28)10-8-16)23(31)26-19(21(25)29)13-15-5-3-2-4-6-15/h2-10,18-20,28H,11-14,24H2,1H3,(H2,25,29)(H,26,31)(H,27,30)
• InChIKey: BNRNLMADYYTCTK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}-4-(methylsulfanyl)butanamide
• IUPAC Traditional name: 2-amino-N-{1-[(1-carbamoyl-2-phenylethyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl}-4-(methylsulfanyl)butanamide
• Synonyms: MET-TYR-PHE AMIDE

Database IDs

• CAS Number: 37637-13-1
• PubChem SID: 162092476
• PubChem CID: 14217239

CALCULATED PROPERTIES

• Acid pKa: 9.520355
• H Acceptors: 5
• H Donor: 5
• LogD (pH = 5.5): -1.272434
• LogD (pH = 7.4): 0.4108502
• Log P: 1.0326803
• Molar Refractivity: 125.2219 cm^3
• Polarizability: 49.004555 Å^3
• Polar Surface Area: 147.54 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C