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

• ChemBase ID: 212359
• Molecular Formular: C25H28N4O6
• Molecular Mass: 480.51302
• Monoisotopic Mass: 480.20088464
• 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)C(C)C)Cc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@H](C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H28N4O6/c1-14(2)20(22(31)26-15(3)24(33)34)28-21(30)19(13-16-9-5-4-6-10-16)29-23(32)17-11-7-8-12-18(17)27-25(29)35/h4-12,14-15,19-20H,13H2,1-3H3,(H,26,31)(H,27,35)(H,28,30)(H,33,34)/t15-,19-,20-/m0/s1
• InChIKey: DZQKKUFHQVZFLY-YSSFQJQWSA-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-methylbutanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanamido]propanoic acid

Database IDs

• PubChem SID: 164268269
• PubChem CID: 16404412

CALCULATED PROPERTIES

• Acid pKa: 3.83238
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 1.4672259
• LogD (pH = 7.4): -0.10910792
• Log P: 3.1381547
• Molar Refractivity: 127.4607 cm^3
• Polarizability: 48.332108 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

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