(2S)-2-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-4-methylpentanamido]-3-hydroxypropanoic acid

• ChemBase ID: 215660
• Molecular Formular: C17H21N3O6
• Molecular Mass: 363.36514
• Monoisotopic Mass: 363.14303541
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)CO)CC(C)C
• Canonical SMILES: OC[C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)CC(C)C
• InChI: InChI=1S/C17H21N3O6/c1-9(2)7-13(14(22)18-12(8-21)16(24)25)20-15(23)10-5-3-4-6-11(10)19-17(20)26/h3-6,9,12-13,21H,7-8H2,1-2H3,(H,18,22)(H,19,26)(H,24,25)/t12-,13-/m0/s1
• InChIKey: UFMQCVMIWHRLSA-STQMWFEESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164271570
• PubChem CID: 7068676

CALCULATED PROPERTIES

• Acid pKa: 3.3637722
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.784123
• LogD (pH = 7.4): -2.073786
• Log P: 1.3380524
• Molar Refractivity: 91.766 cm^3
• Polarizability: 34.55607 Å^3
• Polar Surface Area: 136.04 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds