3-[(4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase ID: 219652
• Molecular Formular: C14H14N2O6
• Molecular Mass: 306.27076
• Monoisotopic Mass: 306.08518618
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)Cc1cc2c(OCO2)cc1
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C14H14N2O6/c17-12(18)4-2-9-13(19)16(14(20)15-9)6-8-1-3-10-11(5-8)22-7-21-10/h1,3,5,9H,2,4,6-7H2,(H,15,20)(H,17,18)/t9-/m0/s1
• InChIKey: RKVIQLDRKRRNBM-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[(4S)-1-(2H-1,3-benzodioxol-5-ylmethyl)-2,5-dioxoimidazolidin-4-yl]propanoic acid

Database IDs

• PubChem SID: 164275562
• PubChem CID: 16409543

CALCULATED PROPERTIES

• Acid pKa: 3.8189666
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -1.3471041
• LogD (pH = 7.4): -2.916856
• Log P: 0.33677572
• Molar Refractivity: 71.6066 cm^3
• Polarizability: 28.079376 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds