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

• ChemBase ID: 215122
• 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)CCSC)CC(C)C
• Canonical SMILES: CSCC[C@H](C(=O)O)NC(=O)[C@@H](NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2)CC(C)C
• InChI: InChI=1S/C21H28N4O6S/c1-12(2)10-16(18(27)23-15(20(29)30)8-9-32-3)22-17(26)11-25-19(28)13-6-4-5-7-14(13)24-21(25)31/h4-7,12,15-16H,8-11H2,1-3H3,(H,22,26)(H,23,27)(H,24,31)(H,29,30)/t15-,16+/m1/s1
• InChIKey: KLACSBOZUSYUMW-CVEARBPZSA-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]-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: (2R)-2-[(2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4-methylpentanamido]-4-(methylsulfanyl)butanoic acid

Database IDs

• PubChem SID: 164271032
• PubChem CID: 16405758

CALCULATED PROPERTIES

• Acid pKa: 3.9710999
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.3938595
• LogD (pH = 7.4): -1.2443514
• Log P: 1.9311075
• Molar Refractivity: 120.1145 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