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

• ChemBase ID: 215676
• Molecular Formular: C24H26N4O6
• Molecular Mass: 466.48644
• Monoisotopic Mass: 466.18523457
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)N[C@@H](C(=O)O)c1ccccc1)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](c1ccccc1)C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C24H26N4O6/c1-14(2)12-18(21(30)27-20(23(32)33)15-8-4-3-5-9-15)25-19(29)13-28-22(31)16-10-6-7-11-17(16)26-24(28)34/h3-11,14,18,20H,12-13H2,1-2H3,(H,25,29)(H,26,34)(H,27,30)(H,32,33)/t18-,20+/m0/s1
• InChIKey: JVYYAGMSMPHHMR-AZUAARDMSA-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]-2-phenylacetic acid
• IUPAC Traditional name: (R)-[(2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4-methylpentanamido](phenyl)acetic acid

Database IDs

• PubChem SID: 164271586
• PubChem CID: 16406242

CALCULATED PROPERTIES

• LogD (pH = 7.4): -0.5955544
• Log P: 2.6473444
• Molar Refractivity: 122.8898 cm^3
• Polarizability: 46.49764 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true
• Acid pKa: 3.8414667
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.98518693

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds