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

• ChemBase ID: 215514
• Molecular Formular: C21H28N4O6
• Molecular Mass: 432.47022
• Monoisotopic Mass: 432.20088464
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CC(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)CC(C)C
• Canonical SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C21H28N4O6/c1-11(2)9-15(18(27)24-17(12(3)4)20(29)30)22-16(26)10-25-19(28)13-7-5-6-8-14(13)23-21(25)31/h5-8,11-12,15,17H,9-10H2,1-4H3,(H,22,26)(H,23,31)(H,24,27)(H,29,30)/t15-,17-/m0/s1
• InChIKey: MKRQIDMKTSODAP-RDJZCZTQSA-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-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4-methylpentanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164271424
• PubChem CID: 16406095

CALCULATED PROPERTIES

• Acid pKa: 4.0150337
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.6721203
• LogD (pH = 7.4): -0.9832568
• Log P: 2.1671743
• Molar Refractivity: 112.0214 cm^3
• Polarizability: 42.477226 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds