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

• ChemBase ID: 215135
• Molecular Formular: C20H27N3O5
• Molecular Mass: 389.44548
• Monoisotopic Mass: 389.19507098
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@@H](C(=O)O)CC(C)C)CC(C)C
• Canonical SMILES: CC(C[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)N[C@@H](C(=O)O)CC(C)C)C
• InChI: InChI=1S/C20H27N3O5/c1-11(2)9-15(19(26)27)21-17(24)16(10-12(3)4)23-18(25)13-7-5-6-8-14(13)22-20(23)28/h5-8,11-12,15-16H,9-10H2,1-4H3,(H,21,24)(H,22,28)(H,26,27)/t15-,16+/m1/s1
• InChIKey: ANKDTUUSVAWRLA-CVEARBPZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271045
• PubChem CID: 7068625

CALCULATED PROPERTIES

• Acid pKa: 3.6483688
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.7903965
• LogD (pH = 7.4): 0.31348598
• Log P: 3.6390724
• Molar Refractivity: 103.8959 cm^3
• Polarizability: 39.36408 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds