2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido}-3-phenylpropanamido)propanoic acid

• ChemBase ID: 132867
• Molecular Formular: C23H37N7O5S
• Molecular Mass: 523.64878
• Monoisotopic Mass: 523.25768832
• SMILES: CC(C(=O)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CCCNC(=N)N)NC(=O)C(CCSC)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)O)C)Cc1ccccc1)CCCNC(=N)N)N
• InChI: InChI=1S/C23H37N7O5S/c1-14(22(34)35)28-21(33)18(13-15-7-4-3-5-8-15)30-20(32)17(9-6-11-27-23(25)26)29-19(31)16(24)10-12-36-2/h3-5,7-8,14,16-18H,6,9-13,24H2,1-2H3,(H,28,33)(H,29,31)(H,30,32)(H,34,35)(H4,25,26,27)
• InChIKey: UWTASUKCZNGRDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido}-3-phenylpropanamido)propanoic acid
• IUPAC Traditional name: 2-(2-{2-[2-amino-4-(methylsulfanyl)butanamido]-5-carbamimidamidopentanamido}-3-phenylpropanamido)propanoic acid
• Synonyms: Met-Arg-Phe-Ala acetate salt; Met-Arg-Phe-Ala 乙酸盐

Database IDs

• CAS Number: 67368-29-0
• MDL Number: MFCD00083776
• PubChem SID: 162227144; 24896621
• PubChem CID: 3565545

CALCULATED PROPERTIES

• Acid pKa: -1.0077797
• H Acceptors: 9
• H Donor: 8
• LogD (pH = 5.5): -4.8945584
• LogD (pH = 7.4): -3.202698
• Log P: -2.4480574
• Molar Refractivity: 147.523 cm^3
• Polarizability: 53.44484 Å^3
• Polar Surface Area: 212.52 Å^2
• Rotatable Bonds: 16
• Lipinski's Rule of Five: false

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: ≥90% (HPLC)

DETAILS

Sigma Aldrich - M1170

Amino Acid Sequence
Met-Arg-Phe-Ala
Application
联用 FAB、MI 以及碰撞活化质谱法对四肽进行测序的确切方法的标记物。