(2S)-1-({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)pyrrolidine-2-carboxylic acid

• ChemBase ID: 156630
• Molecular Formular: C17H23NO6
• Molecular Mass: 337.36762
• Monoisotopic Mass: 337.15253746
• SMILES: CC(C)(c1cc(cc(c1)OC)OC)OC(=O)N1CCC[C@H]1C(=O)O
• Canonical SMILES: COc1cc(OC)cc(c1)C(OC(=O)N1CCC[C@H]1C(=O)O)(C)C
• InChI: InChI=1S/C17H23NO6/c1-17(2,11-8-12(22-3)10-13(9-11)23-4)24-16(21)18-7-5-6-14(18)15(19)20/h8-10,14H,5-7H2,1-4H3,(H,19,20)/t14-/m0/s1
• InChIKey: XGGDULUZRWOILB-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-({[2-(3,5-dimethoxyphenyl)propan-2-yl]oxy}carbonyl)pyrrolidine-2-carboxylic acid
• Synonyms: Ddz-L-proline; Ddz-Pro-OH; Ddz-L-脯氨酸

Database IDs

• CAS Number: 39508-08-2
• MDL Number: MFCD00235859
• Beilstein Number: 7827153
• PubChem SID: 24886023; 162250767
• PubChem CID: 2729223

CALCULATED PROPERTIES

• Acid pKa: 3.301645
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.05708034
• LogD (pH = 7.4): -1.1873776
• Log P: 2.2383742
• Molar Refractivity: 85.8498 cm^3
• Polarizability: 33.698383 Å^3
• Polar Surface Area: 85.3 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥99.0% (HPLC)
• Grade: purum
• Empirical Formula (Hill Notation): C17H23NO6