3-(4-iodophenyl)-2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido}propanoic acid

• ChemBase ID: 103756
• Molecular Formular: C21H30IN3O5S
• Molecular Mass: 563.44947
• Monoisotopic Mass: 563.09509008
• SMILES: CSCCC(NC=O)C(=O)NC(CC(C)C)C(=O)NC(Cc1ccc(I)cc1)C(=O)O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)NC(C(=O)O)Cc1ccc(cc1)I)CC(C)C)NC=O
• InChI: InChI=1S/C21H30IN3O5S/c1-13(2)10-17(24-19(27)16(23-12-26)8-9-31-3)20(28)25-18(21(29)30)11-14-4-6-15(22)7-5-14/h4-7,12-13,16-18H,8-11H2,1-3H3,(H,23,26)(H,24,27)(H,25,28)(H,29,30)
• InChIKey: RDQXFDPVOCUTTL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-iodophenyl)-2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido}propanoic acid
• IUPAC Traditional name: 3-(4-iodophenyl)-2-{2-[2-formamido-4-(methylsulfanyl)butanamido]-4-methylpentanamido}propanoic acid
• Synonyms: N-FORMYL-MET-LEU-p-IODO-PHE

Database IDs

• CAS Number: 105931-59-7
• PubChem SID: 162090721
• PubChem CID: 336416

CALCULATED PROPERTIES

• Acid pKa: 3.3232927
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 0.44845298
• LogD (pH = 7.4): -0.8118699
• Log P: 2.6092079
• Molar Refractivity: 128.7892 cm^3
• Polarizability: 50.385345 Å^3
• Polar Surface Area: 124.6 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: false