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

• ChemBase ID: 215071
• Molecular Formular: C20H26N4O6S
• Molecular Mass: 450.50864
• Monoisotopic Mass: 450.15730557
• 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)CCSC
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)C(C)C)NC(=O)Cn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C20H26N4O6S/c1-11(2)16(19(28)29)23-17(26)14(8-9-31-3)21-15(25)10-24-18(27)12-6-4-5-7-13(12)22-20(24)30/h4-7,11,14,16H,8-10H2,1-3H3,(H,21,25)(H,22,30)(H,23,26)(H,28,29)/t14-,16-/m0/s1
• InChIKey: SANMFNWDQPDEKK-HOCLYGCPSA-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-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[2-(2,4-dioxo-1H-quinazolin-3-yl)acetamido]-4-(methylsulfanyl)butanamido]-3-methylbutanoic acid

Database IDs

• PubChem SID: 164270981
• PubChem CID: 16405714

CALCULATED PROPERTIES

• Acid pKa: 3.917517
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.024323836
• LogD (pH = 7.4): -1.6400094
• Log P: 1.5644926
• Molar Refractivity: 115.4365 cm^3
• Polarizability: 43.71527 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds