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

• ChemBase ID: 212071
• Molecular Formular: C23H24N4O6
• Molecular Mass: 452.45986
• Monoisotopic Mass: 452.16958451
• 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)Cc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)N[C@H](C(=O)O)C)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C23H24N4O6/c1-13(19(28)25-14(2)22(31)32)24-20(29)18(12-15-8-4-3-5-9-15)27-21(30)16-10-6-7-11-17(16)26-23(27)33/h3-11,13-14,18H,12H2,1-2H3,(H,24,29)(H,25,28)(H,26,33)(H,31,32)/t13-,14-,18-/m0/s1
• InChIKey: LTBXUHDCVKELTQ-DEYYWGMASA-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]propanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanamido]propanamido]propanoic acid

Database IDs

• PubChem SID: 164267981
• PubChem CID: 16404233

CALCULATED PROPERTIES

• Acid pKa: 3.6972082
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): 0.44915488
• LogD (pH = 7.4): -1.0559869
• Log P: 2.2506595
• Molar Refractivity: 118.4651 cm^3
• Polarizability: 44.671513 Å^3
• Polar Surface Area: 144.91 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds