4-(3-{[4-(propan-2-yloxy)phenyl]formamido}propanamido)butanoic acid

• ChemBase ID: 183611
• Molecular Formular: C17H24N2O5
• Molecular Mass: 336.38286
• Monoisotopic Mass: 336.16852188
• SMILES: C(=O)(c1ccc(OC(C)C)cc1)NCCC(=O)NCCCC(=O)O
• Canonical SMILES: CC(Oc1ccc(cc1)C(=O)NCCC(=O)NCCCC(=O)O)C
• InChI: InChI=1S/C17H24N2O5/c1-12(2)24-14-7-5-13(6-8-14)17(23)19-11-9-15(20)18-10-3-4-16(21)22/h5-8,12H,3-4,9-11H2,1-2H3,(H,18,20)(H,19,23)(H,21,22)
• InChIKey: CMXNBCFNHOTVCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-{[4-(propan-2-yloxy)phenyl]formamido}propanamido)butanoic acid
• IUPAC Traditional name: 4-{3-[(4-isopropoxyphenyl)formamido]propanamido}butanoic acid

Database IDs

• PubChem SID: 164239521
• PubChem CID: 1770937

CALCULATED PROPERTIES

• Acid pKa: 4.453604
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.28368726
• LogD (pH = 7.4): -2.0474546
• Log P: 0.79866064
• Molar Refractivity: 88.7056 cm^3
• Polarizability: 34.038055 Å^3
• Polar Surface Area: 104.73 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds