4-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-hydroxy-3,3-dimethylbutanoic acid

• ChemBase ID: 189755
• Molecular Formular: C19H26N2O6
• Molecular Mass: 378.41954
• Monoisotopic Mass: 378.17908656
• SMILES: N1(C(=O)OCc2ccccc2)C(C(=O)NCC(C(C(=O)O)O)(C)C)CCC1
• Canonical SMILES: O=C(N1CCCC1C(=O)NCC(C(C(=O)O)O)(C)C)OCc1ccccc1
• InChI: InChI=1S/C19H26N2O6/c1-19(2,15(22)17(24)25)12-20-16(23)14-9-6-10-21(14)18(26)27-11-13-7-4-3-5-8-13/h3-5,7-8,14-15,22H,6,9-12H2,1-2H3,(H,20,23)(H,24,25)
• InChIKey: QESQQIFTARZLCW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-hydroxy-3,3-dimethylbutanoic acid
• IUPAC Traditional name: 4-({1-[(benzyloxy)carbonyl]pyrrolidin-2-yl}formamido)-2-hydroxy-3,3-dimethylbutanoic acid

Database IDs

• PubChem SID: 164245665
• PubChem CID: 3850680

CALCULATED PROPERTIES

• Acid pKa: 3.7159095
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.47866508
• LogD (pH = 7.4): -1.9942228
• Log P: 1.3047711
• Molar Refractivity: 96.3322 cm^3
• Polarizability: 37.86804 Å^3
• Polar Surface Area: 116.17 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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