2-{2-[(4-butoxyphenyl)formamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 184604
• Molecular Formular: C25H32N2O5S
• Molecular Mass: 472.59698
• Monoisotopic Mass: 472.20319313
• SMILES: C(=O)(NC(C(=O)O)CCSC)C(NC(=O)c1ccc(cc1)OCCCC)Cc1ccccc1
• Canonical SMILES: CCCCOc1ccc(cc1)C(=O)NC(C(=O)NC(C(=O)O)CCSC)Cc1ccccc1
• InChI: InChI=1S/C25H32N2O5S/c1-3-4-15-32-20-12-10-19(11-13-20)23(28)27-22(17-18-8-6-5-7-9-18)24(29)26-21(25(30)31)14-16-33-2/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,26,29)(H,27,28)(H,30,31)
• InChIKey: RNTQOGGYJIBDES-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(4-butoxyphenyl)formamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-{2-[(4-butoxyphenyl)formamido]-3-phenylpropanamido}-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164240514
• PubChem CID: 3848102

CALCULATED PROPERTIES

• Acid pKa: 3.6798031
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.2134497
• LogD (pH = 7.4): 0.718273
• Log P: 4.031773
• Molar Refractivity: 129.9535 cm^3
• Polarizability: 50.321423 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds