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

• ChemBase ID: 215124
• Molecular Formular: C25H21N3O5
• Molecular Mass: 443.45134
• Monoisotopic Mass: 443.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)O)c1ccccc1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H21N3O5/c29-22(27-21(24(31)32)17-11-5-2-6-12-17)20(15-16-9-3-1-4-10-16)28-23(30)18-13-7-8-14-19(18)26-25(28)33/h1-14,20-21H,15H2,(H,26,33)(H,27,29)(H,31,32)/t20-,21+/m1/s1
• InChIKey: ARZXOGOUZVJXHQ-RTWAWAEBSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271034
• PubChem CID: 16405760

CALCULATED PROPERTIES

• Acid pKa: 3.4229524
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.0892334
• LogD (pH = 7.4): 0.75779766
• Log P: 4.154844
• Molar Refractivity: 121.0317 cm^3
• Polarizability: 45.607018 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds