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

• ChemBase ID: 215164
• Molecular Formular: C22H30N4O6
• Molecular Mass: 446.4968
• Monoisotopic Mass: 446.2165347
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@@H](C(=O)O)CC(C)C)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C22H30N4O6/c1-12(2)9-16(19(28)24-17(21(30)31)10-13(3)4)23-18(27)11-26-20(29)14-7-5-6-8-15(14)25-22(26)32/h5-8,12-13,16-17H,9-11H2,1-4H3,(H,23,27)(H,24,28)(H,25,32)(H,30,31)/t16-,17+/m0/s1
• InChIKey: XUZXPOWLUXOUAD-DLBZAZTESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271074
• PubChem CID: 16405790

CALCULATED PROPERTIES

• Acid pKa: 4.065846
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.087413
• LogD (pH = 7.4): -0.58635134
• Log P: 2.5337892
• Molar Refractivity: 116.6994 cm^3
• Polarizability: 44.304356 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds