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

• ChemBase ID: 219410
• Molecular Formular: C17H19N3O5
• Molecular Mass: 345.34986
• Monoisotopic Mass: 345.13247072
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCN1C(=O)N[C@H](C1=O)CCC(=O)O)c[nH]2
• InChI: InChI=1S/C17H19N3O5/c1-25-11-2-3-13-12(8-11)10(9-18-13)6-7-20-16(23)14(19-17(20)24)4-5-15(21)22/h2-3,8-9,14,18H,4-7H2,1H3,(H,19,24)(H,21,22)/t14-/m0/s1
• InChIKey: XQJOSFMJFDVWFF-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164275320
• PubChem CID: 16409313

CALCULATED PROPERTIES

• Acid pKa: 4.230984
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3461129
• LogD (pH = 7.4): -2.0688658
• Log P: 0.94329417
• Molar Refractivity: 88.1444 cm^3
• Polarizability: 35.019604 Å^3
• Polar Surface Area: 111.73 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds