3-[(4S)-1-[2-(5-chloro-1H-indol-3-yl)ethyl]-2,5-dioxoimidazolidin-4-yl]propanoic acid

• ChemBase ID: 218984
• Molecular Formular: C16H16ClN3O4
• Molecular Mass: 349.76894
• Monoisotopic Mass: 349.08293369
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CCc1c2c([nH]c1)ccc(c2)Cl
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cc(Cl)cc2
• InChI: InChI=1S/C16H16ClN3O4/c17-10-1-2-12-11(7-10)9(8-18-12)5-6-20-15(23)13(19-16(20)24)3-4-14(21)22/h1-2,7-8,13,18H,3-6H2,(H,19,24)(H,21,22)/t13-/m0/s1
• InChIKey: DOHVFDYMBRJVCW-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164274894
• PubChem CID: 16408916

CALCULATED PROPERTIES

• Acid pKa: 4.2100034
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): 0.39578652
• LogD (pH = 7.4): -1.3216798
• Log P: 1.7050102
• Molar Refractivity: 86.486 cm^3
• Polarizability: 34.392303 Å^3
• Polar Surface Area: 102.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds