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

• ChemBase ID: 207810
• Molecular Formular: C16H19N3O5
• Molecular Mass: 333.33916
• Monoisotopic Mass: 333.13247072
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)C(C)C)C
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C16H19N3O5/c1-8(2)12(15(22)23)18-13(20)9(3)19-14(21)10-6-4-5-7-11(10)17-16(19)24/h4-9,12H,1-3H3,(H,17,24)(H,18,20)(H,22,23)/t9-,12-/m0/s1
• InChIKey: HIMYAJTYIBOJJY-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164263720
• PubChem CID: 1781405

CALCULATED PROPERTIES

• Acid pKa: 3.395591
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): -0.07344249
• LogD (pH = 7.4): -1.3857226
• Log P: 2.0183475
• Molar Refractivity: 85.5443 cm^3
• Polarizability: 32.054104 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds