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

• ChemBase ID: 212954
• Molecular Formular: C27H32N4O6
• Molecular Mass: 508.56618
• Monoisotopic Mass: 508.23218476
• 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(C)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)N[C@@H](C(=O)O)C(C)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C27H32N4O6/c1-15(2)21(24(33)30-22(16(3)4)26(35)36)29-23(32)20(14-17-10-6-5-7-11-17)31-25(34)18-12-8-9-13-19(18)28-27(31)37/h5-13,15-16,20-22H,14H2,1-4H3,(H,28,37)(H,29,32)(H,30,33)(H,35,36)/t20-,21-,22+/m0/s1
• InChIKey: STMKRBLWVDQMGF-FDFHNCONSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268864
• PubChem CID: 16404770

CALCULATED PROPERTIES

• Acid pKa: 3.9360507
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 2.4546824
• LogD (pH = 7.4): 0.83100736
• Log P: 4.02565
• Molar Refractivity: 136.4563 cm^3
• Polarizability: 51.996674 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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