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

• ChemBase ID: 212208
• Molecular Formular: C21H21N3O6
• Molecular Mass: 411.40794
• Monoisotopic Mass: 411.14303541
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)C(O)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)O
• InChI: InChI=1S/C21H21N3O6/c1-12(25)17(20(28)29)23-18(26)16(11-13-7-3-2-4-8-13)24-19(27)14-9-5-6-10-15(14)22-21(24)30/h2-10,12,16-17,25H,11H2,1H3,(H,22,30)(H,23,26)(H,28,29)/t12?,16-,17-/m0/s1
• InChIKey: QWTFHQXHNZCQBF-XZNKJRRYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268118
• PubChem CID: 16404319

CALCULATED PROPERTIES

• Acid pKa: 3.3736253
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.044070117
• LogD (pH = 7.4): -1.2526364
• Log P: 2.1568437
• Molar Refractivity: 107.1302 cm^3
• Polarizability: 40.396122 Å^3
• Polar Surface Area: 136.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds