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

• ChemBase ID: 215291
• 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)C(CC)C)CC(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)CC(C)C)C
• InChI: InChI=1S/C22H30N4O6/c1-5-13(4)18(21(30)31)25-19(28)16(10-12(2)3)23-17(27)11-26-20(29)14-8-6-7-9-15(14)24-22(26)32/h6-9,12-13,16,18H,5,10-11H2,1-4H3,(H,23,27)(H,24,32)(H,25,28)(H,30,31)/t13?,16-,18-/m0/s1
• InChIKey: NKLARHDZJWJDSF-DLJHKNHVSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271201
• PubChem CID: 16405900

CALCULATED PROPERTIES

• Acid pKa: 4.0621476
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.1618285
• LogD (pH = 7.4): -0.5106504
• Log P: 2.611743
• Molar Refractivity: 116.6224 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