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

• ChemBase ID: 209620
• Molecular Formular: C19H25N3O5
• Molecular Mass: 375.4189
• Monoisotopic Mass: 375.17942092
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)C(CC)C)C(C)C
• Canonical SMILES: CCC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(C)C)C
• InChI: InChI=1S/C19H25N3O5/c1-5-11(4)14(18(25)26)21-16(23)15(10(2)3)22-17(24)12-8-6-7-9-13(12)20-19(22)27/h6-11,14-15H,5H2,1-4H3,(H,20,27)(H,21,23)(H,25,26)/t11?,14-,15-/m0/s1
• InChIKey: OGVIIIBTINXGHG-CNSWMUILSA-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-methylpentanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-methylbutanamido]-3-methylpentanoic acid

Database IDs

• PubChem SID: 164265530
• PubChem CID: 16402870

CALCULATED PROPERTIES

• Acid pKa: 3.5894794
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.444906
• LogD (pH = 7.4): 0.003685258
• Log P: 3.3504114
• Molar Refractivity: 99.1409 cm^3
• Polarizability: 37.534237 Å^3
• Polar Surface Area: 115.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds