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

• ChemBase ID: 210146
• Molecular Formular: C21H21N3O5
• Molecular Mass: 395.40854
• Monoisotopic Mass: 395.14812079
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N[C@H](C(=O)O)c1ccccc1)C(C)C
• Canonical SMILES: OC(=O)[C@H](c1ccccc1)NC(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C(C)C
• InChI: InChI=1S/C21H21N3O5/c1-12(2)17(18(25)23-16(20(27)28)13-8-4-3-5-9-13)24-19(26)14-10-6-7-11-15(14)22-21(24)29/h3-12,16-17H,1-2H3,(H,22,29)(H,23,25)(H,27,28)/t16-,17-/m0/s1
• InChIKey: ZKFAUKUAPRJQGA-IRXDYDNUSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266056
• PubChem CID: 1789998

CALCULATED PROPERTIES

• Acid pKa: 3.4198596
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.3174409
• LogD (pH = 7.4): -0.011844399
• Log P: 3.3860126
• Molar Refractivity: 105.4083 cm^3
• Polarizability: 39.73073 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