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

• ChemBase ID: 210572
• Molecular Formular: C17H21N3O5
• Molecular Mass: 347.36574
• Monoisotopic Mass: 347.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C)C
• InChI: InChI=1S/C17H21N3O5/c1-4-9(2)13(16(23)24)19-14(21)10(3)20-15(22)11-7-5-6-8-12(11)18-17(20)25/h5-10,13H,4H2,1-3H3,(H,18,25)(H,19,21)(H,23,24)/t9?,10-,13-/m0/s1
• InChIKey: HVAJXHGXQQGHGI-UXSKAQMCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266482
• PubChem CID: 16403361

CALCULATED PROPERTIES

• Acid pKa: 3.4654725
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.43807235
• LogD (pH = 7.4): -0.9225404
• Log P: 2.4629161
• Molar Refractivity: 90.1453 cm^3
• Polarizability: 33.879047 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds