3-{2-[2-(3-{[(tert-butoxy)carbonyl]amino}propanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid

• ChemBase ID: 134027
• Molecular Formular: C37H49N7O9S
• Molecular Mass: 767.89146
• Monoisotopic Mass: 767.33124718
• SMILES: CC(C)(C)OC(=O)NCCC(=O)NC(Cc1c[nH]c2c1cccc2)C(=O)NC(CCSC)C(=O)NC(CC(=O)O)C(=O)NC(Cc1ccccc1)C(=O)N
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)N)Cc1ccccc1)CC(=O)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)CCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C37H49N7O9S/c1-37(2,3)53-36(52)39-16-14-30(45)41-28(19-23-21-40-25-13-9-8-12-24(23)25)34(50)42-26(15-17-54-4)33(49)44-29(20-31(46)47)35(51)43-27(32(38)48)18-22-10-6-5-7-11-22/h5-13,21,26-29,40H,14-20H2,1-4H3,(H2,38,48)(H,39,52)(H,41,45)(H,42,50)(H,43,51)(H,44,49)(H,46,47)
• InChIKey: NEYNJQRKHLUJRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{2-[2-(3-{[(tert-butoxy)carbonyl]amino}propanamido)-3-(1H-indol-3-yl)propanamido]-4-(methylsulfanyl)butanamido}-3-[(1-carbamoyl-2-phenylethyl)carbamoyl]propanoic acid
• IUPAC Traditional name: pentagastrin
• Synonyms: N-t-Boc-β-Ala-Trp-Met-Asp-Phe amide; Pentagastrin

Database IDs

• CAS Number: 5534-95-2
• EC Number: 226-889-7
• MDL Number: MFCD00076515
• PubChem SID: 162228304; 24891602
• PubChem CID: 4734

CALCULATED PROPERTIES

• Acid pKa: 3.996262
• H Acceptors: 8
• H Donor: 8
• LogD (pH = 5.5): -0.46342382
• LogD (pH = 7.4): -2.111579
• Log P: 1.0496472
• Molar Refractivity: 200.0362 cm^3
• Polarizability: 79.07773 Å^3
• Polar Surface Area: 250.91 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: powder

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: mouse ... Cckbr(12426)rat ... Cckar(24889), Cckbr(25706)

Product Information

• Purity: ≥95% (HPLC)

DETAILS

Sigma Aldrich - B1636

Amino Acid Sequence
Boc-Bal-Trp-Met-Asp-Phe-NH2
Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Biochem/physiol Actions
CCKB agonist that stimulates gastric acid secretion; anxiogenic.