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

• ChemBase ID: 212487
• Molecular Formular: C23H23N3O5
• Molecular Mass: 421.44582
• Monoisotopic Mass: 421.16377085
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N1[C@H](C(=O)O)CCC1)Cc1ccccc1
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C23H23N3O5/c1-24-17-11-6-5-10-16(17)20(27)26(23(24)31)19(14-15-8-3-2-4-9-15)21(28)25-13-7-12-18(25)22(29)30/h2-6,8-11,18-19H,7,12-14H2,1H3,(H,29,30)/t18-,19-/m0/s1
• InChIKey: QGQPUUABQAENOA-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268397
• PubChem CID: 16404487

CALCULATED PROPERTIES

• Acid pKa: 3.499258
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.28152218
• LogD (pH = 7.4): -1.1016967
• Log P: 2.2739103
• Molar Refractivity: 111.9727 cm^3
• Polarizability: 42.68223 Å^3
• Polar Surface Area: 98.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds