(2S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid

• ChemBase ID: 21241
• Molecular Formular: C24H37NO5
• Molecular Mass: 419.55428
• Monoisotopic Mass: 419.26717329
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](C1)Oc1ccc(C(CC(C)(C)C)(C)C)cc1
• Canonical SMILES: O=C(N1C[C@H](C[C@H]1C(=O)O)Oc1ccc(cc1)C(CC(C)(C)C)(C)C)OC(C)(C)C
• InChI: InChI=1S/C24H37NO5/c1-22(2,3)15-24(7,8)16-9-11-17(12-10-16)29-18-13-19(20(26)27)25(14-18)21(28)30-23(4,5)6/h9-12,18-19H,13-15H2,1-8H3,(H,26,27)/t18-,19-/m0/s1
• InChIKey: BFMHUIHQVXSNRF-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4S)-1-[(tert-butoxy)carbonyl]-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S,4S)-1-(tert-butoxycarbonyl)-4-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]pyrrolidine-2-carboxylic acid
• Synonyms: (2S,4S)-1-(tert-Butoxycarbonyl)-4-[4-(1,1,3,3-tetr amethylbutyl)phenoxy]-2-pyrrolidinecarboxylic acid

Database IDs

• MDL Number: MFCD08687143
• PubChem SID: 160984548
• PubChem CID: 26192664

CALCULATED PROPERTIES

• Acid pKa: 3.7105477
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.605149
• LogD (pH = 7.4): 2.0925722
• Log P: 5.3937654
• Molar Refractivity: 115.5288 cm^3
• Polarizability: 45.76431 Å^3
• Polar Surface Area: 76.07 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false