(2S)-2-[(2S)-2-[2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)acetamido]-4-(methylsulfanyl)butanamido]-3-methylpentanoic acid

• ChemBase ID: 215654
• Molecular Formular: C21H28N4O6S
• Molecular Mass: 464.53522
• Monoisotopic Mass: 464.17295564
• 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)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@@H](C(CC)C)C(=O)O)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C21H28N4O6S/c1-4-12(2)17(20(29)30)24-18(27)15(9-10-32-3)22-16(26)11-25-19(28)13-7-5-6-8-14(13)23-21(25)31/h5-8,12,15,17H,4,9-11H2,1-3H3,(H,22,26)(H,23,31)(H,24,27)(H,29,30)/t12?,15-,17-/m0/s1
• InChIKey: MGCRWSZQUUJJKQ-GQHGFMKCSA-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-(methylsulfanyl)butanamido]-3-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4-(methylsulfanyl)butanamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164271564
• PubChem CID: 16406221

CALCULATED PROPERTIES

• Acid pKa: 3.9676745
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.4685199
• LogD (pH = 7.4): -1.1683035
• Log P: 2.0090613
• Molar Refractivity: 120.0375 cm^3
• Polarizability: 45.541447 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds