(2S)-3-hydroxy-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanoic acid

• ChemBase ID: 211888
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)CO)Cc1ccccc1
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O6/c1-23-16-10-6-5-9-14(16)19(27)24(21(23)30)17(11-13-7-3-2-4-8-13)18(26)22-15(12-25)20(28)29/h2-10,15,17,25H,11-12H2,1H3,(H,22,26)(H,28,29)/t15-,17-/m0/s1
• InChIKey: RLSQEIODQZCCFU-RDJZCZTQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanoic acid
• IUPAC Traditional name: (2S)-3-hydroxy-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]propanoic acid

Database IDs

• PubChem SID: 164267798
• PubChem CID: 7094573

CALCULATED PROPERTIES

• Acid pKa: 3.373618
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -1.1584454
• LogD (pH = 7.4): -2.4551027
• Log P: 0.9543347
• Molar Refractivity: 105.8273 cm^3
• Polarizability: 40.39546 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds