(2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]-3-hydroxybutanoic acid

• ChemBase ID: 212431
• Molecular Formular: C27H32N4O7
• Molecular Mass: 524.56558
• Monoisotopic Mass: 524.22709938
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(O)C)C(CC)C)Cc1ccccc1
• Canonical SMILES: CCC([C@@H](C(=O)N[C@H](C(=O)O)C(O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N4O7/c1-4-15(2)21(24(34)30-22(16(3)32)26(36)37)29-23(33)20(14-17-10-6-5-7-11-17)31-25(35)18-12-8-9-13-19(18)28-27(31)38/h5-13,15-16,20-22,32H,4,14H2,1-3H3,(H,28,38)(H,29,33)(H,30,34)(H,36,37)/t15?,16?,20-,21-,22-/m0/s1
• InChIKey: LJOHHJWJXYKKQZ-YLCVBTHUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylpentanamido]-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164268341
• PubChem CID: 16404453

CALCULATED PROPERTIES

• Acid pKa: 3.8020763
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 1.2521976
• LogD (pH = 7.4): -0.3090922
• Log P: 2.9523885
• Molar Refractivity: 138.0242 cm^3
• Polarizability: 52.653904 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds