3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase ID: 219529
• Molecular Formular: C19H24N2O6
• Molecular Mass: 376.40366
• Monoisotopic Mass: 376.1634365
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CC1(c2ccc(cc2)OC)CCOCC1
• Canonical SMILES: COc1ccc(cc1)C1(CCOCC1)CN1C(=O)N[C@H](C1=O)CCC(=O)O
• InChI: InChI=1S/C19H24N2O6/c1-26-14-4-2-13(3-5-14)19(8-10-27-11-9-19)12-21-17(24)15(20-18(21)25)6-7-16(22)23/h2-5,15H,6-12H2,1H3,(H,20,25)(H,22,23)/t15-/m0/s1
• InChIKey: HIONKCQPRCROCQ-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanoic acid
• IUPAC Traditional name: 3-[(4S)-1-{[4-(4-methoxyphenyl)oxan-4-yl]methyl}-2,5-dioxoimidazolidin-4-yl]propanoic acid

Database IDs

• PubChem SID: 164275439
• PubChem CID: 16409431

CALCULATED PROPERTIES

• LogD (pH = 7.4): -2.3991842
• Log P: 0.76498955
• Molar Refractivity: 95.4769 cm^3
• Polarizability: 37.211662 Å^3
• Polar Surface Area: 105.17 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true
• Acid pKa: 3.991109
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.7530307

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds