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

• ChemBase ID: 215406
• Molecular Formular: C19H24N4O6
• Molecular Mass: 404.41706
• Monoisotopic Mass: 404.16958451
• 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)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C19H24N4O6/c1-10(2)8-14(16(25)20-11(3)18(27)28)21-15(24)9-23-17(26)12-6-4-5-7-13(12)22-19(23)29/h4-7,10-11,14H,8-9H2,1-3H3,(H,20,25)(H,21,24)(H,22,29)(H,27,28)/t11-,14-/m0/s1
• InChIKey: AEMXOSDDYZTSCV-FZMZJTMJSA-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]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4-methylpentanamido]propanoic acid

Database IDs

• PubChem SID: 164271316
• PubChem CID: 7068650

CALCULATED PROPERTIES

• Acid pKa: 3.9137414
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.3127747
• LogD (pH = 7.4): -1.9268074
• Log P: 1.2796791
• Molar Refractivity: 103.0258 cm^3
• Polarizability: 38.827435 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds