2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid

• ChemBase ID: 103759
• Molecular Formular: C15H20N2O4S
• Molecular Mass: 324.3953
• Monoisotopic Mass: 324.11437813
• SMILES: CSCCC(NC=O)C(=O)NC(Cc1ccccc1)C(=O)O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)O)Cc1ccccc1)NC=O
• InChI: InChI=1S/C15H20N2O4S/c1-22-8-7-12(16-10-18)14(19)17-13(15(20)21)9-11-5-3-2-4-6-11/h2-6,10,12-13H,7-9H2,1H3,(H,16,18)(H,17,19)(H,20,21)
• InChIKey: VZQJQFGSAAGNSI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: 2-[2-formamido-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid
• Synonyms: Neutrophil Dysfunction Test Peptide; N-FORMYL-MET-PHE; N-Formyl-Met-Phe

Database IDs

• CAS Number: 22008-60-2
• MDL Number: MFCD00056169
• PubChem SID: 162090760
• PubChem CID: 4365

CALCULATED PROPERTIES

• Acid pKa: 3.966274
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.5792204
• LogD (pH = 7.4): -2.2154253
• Log P: 0.96267235
• Molar Refractivity: 84.4557 cm^3
• Polarizability: 32.93736 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C
• 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)

REFERENCES

• Williams, L.T., et al., Proc. Natl. Acad. Sci. USA, 74: 1204 (1977).
• Jadwin, D.F., et al., Am. J. Clin. Pathol., 76: 395 (1981).