3-amino-3-{[1-({1-[(carboxymethyl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid

• ChemBase ID: 104074
• Molecular Formular: C20H28N4O8S
• Molecular Mass: 484.52332
• Monoisotopic Mass: 484.16278488
• SMILES: CSCCC(NC(=O)C(Cc1ccc(O)cc1)NC(=O)C(N)CC(=O)O)C(=O)NCC(=O)O
• Canonical SMILES: CSCCC(C(=O)NCC(=O)O)NC(=O)C(NC(=O)C(CC(=O)O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H28N4O8S/c1-33-7-6-14(19(31)22-10-17(28)29)23-20(32)15(8-11-2-4-12(25)5-3-11)24-18(30)13(21)9-16(26)27/h2-5,13-15,25H,6-10,21H2,1H3,(H,22,31)(H,23,32)(H,24,30)(H,26,27)(H,28,29)
• InChIKey: PQZUTQBEOFBSLP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-{[1-({1-[(carboxymethyl)carbamoyl]-3-(methylsulfanyl)propyl}carbamoyl)-2-(4-hydroxyphenyl)ethyl]carbamoyl}propanoic acid
• IUPAC Traditional name: 3-amino-3-[(1-{[1-(carboxymethylcarbamoyl)-3-(methylsulfanyl)propyl]carbamoyl}-2-(4-hydroxyphenyl)ethyl)carbamoyl]propanoic acid
• Synonyms: CHOLECYSTOKININ,Fragment 26-29

Database IDs

• PubChem SID: 162105857
• PubChem CID: 18253933

CALCULATED PROPERTIES

• Acid pKa: 3.184127
• H Acceptors: 9
• H Donor: 7
• LogD (pH = 5.5): -5.361191
• LogD (pH = 7.4): -6.9799247
• Log P: -3.9853168
• Molar Refractivity: 117.6196 cm^3
• Polarizability: 46.175354 Å^3
• Polar Surface Area: 208.15 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Condition: -20°C

DETAILS

MP Biomedicals - 02154544

H2N-Asp-Tyr-Met-Gly-OH