(2S)-3-hydroxy-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoic acid

• ChemBase ID: 213314
• Molecular Formular: C22H23N3O6
• Molecular Mass: 425.43452
• Monoisotopic Mass: 425.15868547
• SMILES: n1(c(=O)n(c2c(c1=O)cccc2)C)[C@H](C(=O)N[C@H](C(=O)O)C(O)C)Cc1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)[C@@H](n1c(=O)c2ccccc2n(c1=O)C)Cc1ccccc1)O
• InChI: InChI=1S/C22H23N3O6/c1-13(26)18(21(29)30)23-19(27)17(12-14-8-4-3-5-9-14)25-20(28)15-10-6-7-11-16(15)24(2)22(25)31/h3-11,13,17-18,26H,12H2,1-2H3,(H,23,27)(H,29,30)/t13?,17-,18-/m0/s1
• InChIKey: XZQUEDHAINZOCF-RHGDZWTLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-3-hydroxy-2-[(2S)-2-(1-methyl-2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanamido]butanoic acid
• IUPAC Traditional name: (2S)-3-hydroxy-2-[(2S)-2-(1-methyl-2,4-dioxoquinazolin-3-yl)-3-phenylpropanamido]butanoic acid

Database IDs

• PubChem SID: 164269224
• PubChem CID: 16404987

CALCULATED PROPERTIES

• Acid pKa: 3.425287
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -0.6924644
• LogD (pH = 7.4): -2.0254774
• Log P: 1.3709097
• Molar Refractivity: 110.2461 cm^3
• Polarizability: 42.224693 Å^3
• Polar Surface Area: 127.25 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds