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

• ChemBase ID: 215725
• Molecular Formular: C25H28N4O6
• Molecular Mass: 480.51302
• Monoisotopic Mass: 480.20088464
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C25H28N4O6/c1-15(2)12-19(22(31)27-20(24(33)34)13-16-8-4-3-5-9-16)26-21(30)14-29-23(32)17-10-6-7-11-18(17)28-25(29)35/h3-11,15,19-20H,12-14H2,1-2H3,(H,26,30)(H,27,31)(H,28,35)(H,33,34)/t19-,20-/m0/s1
• InChIKey: CNVZCSCYEOUUBY-PMACEKPBSA-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-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4-methylpentanamido]-3-phenylpropanoic acid

Database IDs

• PubChem SID: 164271635
• PubChem CID: 16406285

CALCULATED PROPERTIES

• Acid pKa: 3.9807281
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.408012
• LogD (pH = 7.4): -0.23406142
• Log P: 2.9360056
• Molar Refractivity: 127.6448 cm^3
• Polarizability: 48.332146 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