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

• ChemBase ID: 215008
• Molecular Formular: C21H26N4O6
• Molecular Mass: 430.45434
• Monoisotopic Mass: 430.18523457
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)N1[C@H](C(=O)O)CCC1)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N1CCC[C@H]1C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H26N4O6/c1-12(2)10-15(19(28)24-9-5-8-16(24)20(29)30)22-17(26)11-25-18(27)13-6-3-4-7-14(13)23-21(25)31/h3-4,6-7,12,15-16H,5,8-11H2,1-2H3,(H,22,26)(H,23,31)(H,29,30)/t15-,16-/m0/s1
• InChIKey: WHTJBIKPNFVUCW-HOTGVXAUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164270918
• PubChem CID: 16405661

CALCULATED PROPERTIES

• Acid pKa: 3.9102607
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.04346287
• LogD (pH = 7.4): -1.6559641
• Log P: 1.5523447
• Molar Refractivity: 110.7149 cm^3
• Polarizability: 41.767754 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds