(2S)-1-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 214933
• Molecular Formular: C22H21N3O5
• Molecular Mass: 407.41924
• Monoisotopic Mass: 407.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N1[C@H](C(=O)O)CCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C22H21N3O5/c26-19-15-9-4-5-10-16(15)23-22(30)25(19)18(13-14-7-2-1-3-8-14)20(27)24-12-6-11-17(24)21(28)29/h1-5,7-10,17-18H,6,11-13H2,(H,23,30)(H,28,29)/t17-,18+/m0/s1
• InChIKey: QCFIVXOPFGHANN-ZWKOTPCHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-1-[(2R)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid
• IUPAC Traditional name: (2S)-1-[(2R)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]pyrrolidine-2-carboxylic acid

Database IDs

• PubChem SID: 164270843
• PubChem CID: 11870553

CALCULATED PROPERTIES

• Acid pKa: 3.4487045
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.0189126
• LogD (pH = 7.4): -0.33028015
• Log P: 3.0598443
• Molar Refractivity: 108.8568 cm^3
• Polarizability: 40.850513 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds