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

• ChemBase ID: 214812
• Molecular Formular: C19H23N3O5
• Molecular Mass: 373.40302
• Monoisotopic Mass: 373.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@@H](C(=O)O)CCC1)CC(C)C
• Canonical SMILES: CC(C[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)N1CCC[C@@H]1C(=O)O)C
• InChI: InChI=1S/C19H23N3O5/c1-11(2)10-15(17(24)21-9-5-8-14(21)18(25)26)22-16(23)12-6-3-4-7-13(12)20-19(22)27/h3-4,6-7,11,14-15H,5,8-10H2,1-2H3,(H,20,27)(H,25,26)/t14-,15+/m1/s1
• InChIKey: GMKMKRIDQHOUPB-CABCVRRESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270722
• PubChem CID: 1786034

CALCULATED PROPERTIES

• Acid pKa: 3.5031097
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.66894245
• LogD (pH = 7.4): -0.7168704
• Log P: 2.6576278
• Molar Refractivity: 97.9114 cm^3
• Polarizability: 36.82212 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