1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylic acid

• ChemBase ID: 215250
• Molecular Formular: C28H32N4O6S
• Molecular Mass: 552.64188
• Monoisotopic Mass: 552.20425576
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N1CCC(C(=O)O)CC1)CCSC)Cc1ccccc1
• Canonical SMILES: CSCC[C@@H](C(=O)N1CCC(CC1)C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C28H32N4O6S/c1-39-16-13-22(26(35)31-14-11-19(12-15-31)27(36)37)29-24(33)23(17-18-7-3-2-4-8-18)32-25(34)20-9-5-6-10-21(20)30-28(32)38/h2-10,19,22-23H,11-17H2,1H3,(H,29,33)(H,30,38)(H,36,37)/t22-,23-/m0/s1
• InChIKey: ORBLZEJUESMAQI-GOTSBHOMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-4-(methylsulfanyl)butanoyl]piperidine-4-carboxylic acid

Database IDs

• PubChem SID: 164271160
• PubChem CID: 16405864

CALCULATED PROPERTIES

• Acid pKa: 4.1368294
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 1.7734836
• LogD (pH = 7.4): 0.0766501
• Log P: 3.152127
• Molar Refractivity: 148.2539 cm^3
• Polarizability: 56.17778 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Rotamers
• Classification: Derivatives & analogs of Natural Compounds