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

• ChemBase ID: 211600
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)C(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1)C
• InChI: InChI=1S/C23H25N3O5/c1-14(2)19(22(29)30)24-20(27)18(13-15-9-5-4-6-10-15)26-21(28)16-11-7-8-12-17(16)25(3)23(26)31/h4-12,14,18-19H,13H2,1-3H3,(H,24,27)(H,29,30)/t18-,19-/m0/s1
• InChIKey: QHKMPTBAXJYVEG-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-methyl-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-methyl-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]butanoic acid

Database IDs

• PubChem SID: 164267510
• PubChem CID: 16403957

CALCULATED PROPERTIES

• Acid pKa: 3.574271
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.9685712
• LogD (pH = 7.4): -0.46310624
• Log P: 2.8887398
• Molar Refractivity: 113.2792 cm^3
• Polarizability: 43.399803 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds