2-[2-amino-3-(4-hydroxyphenyl)propanamido]-N-({[1-carbamoyl-2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-4-methanesulfinylbutanamide

• ChemBase ID: 182665
• Molecular Formular: C25H32FN5O6S
• Molecular Mass: 549.6148832
• Monoisotopic Mass: 549.20573299
• SMILES: C(=O)(NC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccc(F)cc1)CCS(=O)C)C(Cc1ccc(cc1)O)N
• Canonical SMILES: CS(=O)CCC(C(=O)NCC(=O)NC(C(=O)N)Cc1ccc(cc1)F)NC(=O)C(Cc1ccc(cc1)O)N
• InChI: InChI=1S/C25H32FN5O6S/c1-38(37)11-10-20(31-24(35)19(27)12-15-4-8-18(32)9-5-15)25(36)29-14-22(33)30-21(23(28)34)13-16-2-6-17(26)7-3-16/h2-9,19-21,32H,10-14,27H2,1H3,(H2,28,34)(H,29,36)(H,30,33)(H,31,35)
• InChIKey: PPPIQFCACVAEFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-N-({[1-carbamoyl-2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-4-methanesulfinylbutanamide
• IUPAC Traditional name: 2-[2-amino-3-(4-hydroxyphenyl)propanamido]-N-({[1-carbamoyl-2-(4-fluorophenyl)ethyl]carbamoyl}methyl)-4-methanesulfinylbutanamide

Database IDs

• PubChem SID: 164238575
• PubChem CID: 3274409

CALCULATED PROPERTIES

• Acid pKa: 9.503428
• H Acceptors: 7
• H Donor: 6
• LogD (pH = 5.5): -4.132751
• LogD (pH = 7.4): -2.51208
• Log P: -2.2694032
• Molar Refractivity: 139.9985 cm^3
• Polarizability: 54.233257 Å^3
• Polar Surface Area: 193.71 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds