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

• ChemBase ID: 219542
• Molecular Formular: C11H12N2O5
• Molecular Mass: 252.22338
• Monoisotopic Mass: 252.07462149
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)Cc1occc1
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)N(C1=O)Cc1ccco1
• InChI: InChI=1S/C11H12N2O5/c14-9(15)4-3-8-10(16)13(11(17)12-8)6-7-2-1-5-18-7/h1-2,5,8H,3-4,6H2,(H,12,17)(H,14,15)/t8-/m0/s1
• InChIKey: QAQCNEQMIWQYAW-QMMMGPOBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275452
• PubChem CID: 16409443

CALCULATED PROPERTIES

• Acid pKa: 4.0890994
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6503619
• LogD (pH = 7.4): -3.33206
• Log P: -0.2262111
• Molar Refractivity: 58.2306 cm^3
• Polarizability: 22.506102 Å^3
• Polar Surface Area: 99.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds