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

• ChemBase ID: 211733
• Molecular Formular: C26H30N4O7
• Molecular Mass: 510.539
• Monoisotopic Mass: 510.21144932
• 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(C)C)Cc1ccccc1
• Canonical SMILES: CC([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/C26H30N4O7/c1-14(2)20(23(33)29-21(15(3)31)25(35)36)28-22(32)19(13-16-9-5-4-6-10-16)30-24(34)17-11-7-8-12-18(17)27-26(30)37/h4-12,14-15,19-21,31H,13H2,1-3H3,(H,27,37)(H,28,32)(H,29,33)(H,35,36)/t15?,19-,20-,21-/m0/s1
• InChIKey: BGJDCBCBRVXOGL-IGYPZXGCSA-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]-3-hydroxybutanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]-3-methylbutanamido]-3-hydroxybutanoic acid

Database IDs

• PubChem SID: 164267643
• PubChem CID: 16404041

CALCULATED PROPERTIES

• Acid pKa: 3.7473273
• H Acceptors: 7
• H Donor: 5
• LogD (pH = 5.5): 0.7547388
• LogD (pH = 7.4): -0.7780162
• Log P: 2.50782
• Molar Refractivity: 133.4232 cm^3
• Polarizability: 50.823765 Å^3
• Polar Surface Area: 165.14 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

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