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

• ChemBase ID: 214913
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@@H](C(=O)N[C@H](C(=O)O)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C23H25N3O5/c1-3-14(2)19(22(29)30)25-20(27)18(13-15-9-5-4-6-10-15)26-21(28)16-11-7-8-12-17(16)24-23(26)31/h4-12,14,18-19H,3,13H2,1-2H3,(H,24,31)(H,25,27)(H,29,30)/t14?,18-,19+/m1/s1
• InChIKey: PGKZDBLPSWBQQE-BRQZFJGMSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270823
• PubChem CID: 16405575

CALCULATED PROPERTIES

• Acid pKa: 3.5781066
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.202771
• LogD (pH = 7.4): 0.7686435
• Log P: 4.1192427
• Molar Refractivity: 114.7643 cm^3
• Polarizability: 43.40048 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds