2-{[(2R)-1-hexanoylpyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamide

• ChemBase ID: 182410
• Molecular Formular: C20H29N3O4
• Molecular Mass: 375.46196
• Monoisotopic Mass: 375.21580642
• SMILES: N1([C@@H](C(=O)NC(C(=O)N)Cc2ccc(cc2)O)CCC1)C(=O)CCCCC
• Canonical SMILES: CCCCCC(=O)N1CCC[C@@H]1C(=O)NC(C(=O)N)Cc1ccc(cc1)O
• InChI: InChI=1S/C20H29N3O4/c1-2-3-4-7-18(25)23-12-5-6-17(23)20(27)22-16(19(21)26)13-14-8-10-15(24)11-9-14/h8-11,16-17,24H,2-7,12-13H2,1H3,(H2,21,26)(H,22,27)/t16?,17-/m1/s1
• InChIKey: ZURZNROGUUVCMD-ZYMOGRSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2R)-1-hexanoylpyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamide
• IUPAC Traditional name: 2-{[(2R)-1-hexanoylpyrrolidin-2-yl]formamido}-3-(4-hydroxyphenyl)propanamide

Database IDs

• PubChem SID: 164238320
• PubChem CID: 71691855

CALCULATED PROPERTIES

• Acid pKa: 9.503461
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 1.5562987
• LogD (pH = 7.4): 1.5529535
• Log P: 1.5563421
• Molar Refractivity: 101.7796 cm^3
• Polarizability: 39.635986 Å^3
• Polar Surface Area: 112.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Description: Diastereomers
• Classification: Rare Derivatives of Natural Compounds