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

• ChemBase ID: 208573
• Molecular Formular: C23H25N3O5
• Molecular Mass: 423.4617
• Monoisotopic Mass: 423.17942092
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CC(C)C)Cc1ccccc1
• Canonical SMILES: CC(C[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1)C
• InChI: InChI=1S/C23H25N3O5/c1-14(2)12-18(22(29)30)24-20(27)19(13-15-8-4-3-5-9-15)26-21(28)16-10-6-7-11-17(16)25-23(26)31/h3-11,14,18-19H,12-13H2,1-2H3,(H,24,27)(H,25,31)(H,29,30)/t18-,19-/m0/s1
• InChIKey: XDWSCOYZQNIZKJ-OALUTQOASA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264483
• PubChem CID: 1784277

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.581805
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 2.128383
• LogD (pH = 7.4): 0.6919419
• Log P: 4.041289
• Molar Refractivity: 114.8413 cm^3
• Polarizability: 43.40048 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 8

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds