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

• ChemBase ID: 210786
• Molecular Formular: C19H25N3O5S
• Molecular Mass: 407.4839
• Monoisotopic Mass: 407.15149192
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)CCSC
• Canonical SMILES: CSCC[C@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(=O)N[C@H](C(=O)O)CC(C)C
• InChI: InChI=1S/C19H25N3O5S/c1-11(2)10-14(18(25)26)20-16(23)15(8-9-28-3)22-17(24)12-6-4-5-7-13(12)21-19(22)27/h4-7,11,14-15H,8-10H2,1-3H3,(H,20,23)(H,21,27)(H,25,26)/t14-,15-/m0/s1
• InChIKey: PYIHHWNXKZIHRG-GJZGRUSLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-(methylsulfanyl)butanamido]-4-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-4-(methylsulfanyl)butanamido]-4-methylpentanoic acid

Database IDs

• PubChem SID: 164266696
• PubChem CID: 1794130

CALCULATED PROPERTIES

• Acid pKa: 3.5763876
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1182619
• LogD (pH = 7.4): -0.3147876
• Log P: 3.0363908
• Molar Refractivity: 107.311 cm^3
• Polarizability: 40.599102 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds