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

• ChemBase ID: 210385
• Molecular Formular: C18H23N3O5
• Molecular Mass: 361.39232
• Monoisotopic Mass: 361.16377085
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)C(C)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)C)C
• InChI: InChI=1S/C18H23N3O5/c1-9(2)13(17(24)25)20-15(22)14(10(3)4)21-16(23)11-7-5-6-8-12(11)19-18(21)26/h5-10,13-14H,1-4H3,(H,19,26)(H,20,22)(H,24,25)/t13-,14-/m0/s1
• InChIKey: JWBFBOBAOJUPJV-KBPBESRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266295
• PubChem CID: 1791823

CALCULATED PROPERTIES

• Acid pKa: 3.5300603
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 0.9430853
• LogD (pH = 7.4): -0.46039
• Log P: 2.9058425
• Molar Refractivity: 94.5399 cm^3
• Polarizability: 35.70583 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