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

• ChemBase ID: 212624
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)C)Cc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1
• InChI: InChI=1S/C21H21N3O5/c1-13(20(27)28)22-18(25)17(12-14-8-4-3-5-9-14)24-19(26)15-10-6-7-11-16(15)23(2)21(24)29/h3-11,13,17H,12H2,1-2H3,(H,22,25)(H,27,28)/t13-,17-/m0/s1
• InChIKey: ODPBMWDKXMGNBP-GUYCJALGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]propanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]propanoic acid

Database IDs

• PubChem SID: 164268534
• PubChem CID: 7095025

CALCULATED PROPERTIES

• Lipinski's Rule of Five: true
• Acid pKa: 3.4740248
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.015387983
• LogD (pH = 7.4): -1.3817368
• Log P: 2.0012445
• Molar Refractivity: 104.2836 cm^3
• Polarizability: 39.733746 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds