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

• ChemBase ID: 210150
• Molecular Formular: C18H21N3O5
• Molecular Mass: 359.37644
• Monoisotopic Mass: 359.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C(C)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(C)C
• InChI: InChI=1S/C18H21N3O5/c1-10(2)14(16(23)20-9-5-8-13(20)17(24)25)21-15(22)11-6-3-4-7-12(11)19-18(21)26/h3-4,6-7,10,13-14H,5,8-9H2,1-2H3,(H,19,26)(H,24,25)/t13-,14-/m0/s1
• InChIKey: VGVCTAXLJZOGTJ-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266060
• PubChem CID: 6353071

CALCULATED PROPERTIES

• Acid pKa: 3.440154
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.2418834
• LogD (pH = 7.4): -1.1014417
• Log P: 2.291013
• Molar Refractivity: 93.2334 cm^3
• Polarizability: 34.995304 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds