(2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-2-phenylacetic acid

• ChemBase ID: 207957
• Molecular Formular: C18H15N3O5
• Molecular Mass: 353.3288
• Monoisotopic Mass: 353.1011706
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)O)c1ccccc1
• Canonical SMILES: O=C(Cn1c(=O)[nH]c2c(c1=O)cccc2)N[C@@H](c1ccccc1)C(=O)O
• InChI: InChI=1S/C18H15N3O5/c22-14(20-15(17(24)25)11-6-2-1-3-7-11)10-21-16(23)12-8-4-5-9-13(12)19-18(21)26/h1-9,15H,10H2,(H,19,26)(H,20,22)(H,24,25)/t15-/m0/s1
• InChIKey: MIELMRRMRQVLQY-HNNXBMFYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-2-phenylacetic acid
• IUPAC Traditional name: (S)-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164263867
• PubChem CID: 1781962

CALCULATED PROPERTIES

• Acid pKa: 3.2285411
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.3206871
• LogD (pH = 7.4): -1.5105784
• Log P: 1.9297531
• Molar Refractivity: 91.9188 cm^3
• Polarizability: 34.24086 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds