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

• ChemBase ID: 216471
• Molecular Formular: C16H17N3O4
• Molecular Mass: 315.32388
• Monoisotopic Mass: 315.12190604
• SMILES: N1(C(=O)N[C@H](C1=O)CCC(=O)O)CCc1c[nH]c2c1cccc2
• Canonical SMILES: OC(=O)CC[C@@H]1NC(=O)N(C1=O)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C16H17N3O4/c20-14(21)6-5-13-15(22)19(16(23)18-13)8-7-10-9-17-12-4-2-1-3-11(10)12/h1-4,9,13,17H,5-8H2,(H,18,23)(H,20,21)/t13-/m0/s1
• InChIKey: TUVGVNUCGYRIBL-ZDUSSCGKSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164272381
• PubChem CID: 8016134

CALCULATED PROPERTIES

• Acid pKa: 4.212645
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -0.20576012
• LogD (pH = 7.4): -1.9238584
• Log P: 1.1009655
• Molar Refractivity: 81.6812 cm^3
• Polarizability: 32.481194 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