(2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanoic acid

• ChemBase ID: 213663
• Molecular Formular: C25H26N4O6
• Molecular Mass: 478.49714
• Monoisotopic Mass: 478.18523457
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)N[C@H](C(=O)O)C)CCC1)Cc1ccccc1
• Canonical SMILES: C[C@@H](C(=O)O)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)Cc1ccccc1
• InChI: InChI=1S/C25H26N4O6/c1-15(24(33)34)26-21(30)19-12-7-13-28(19)23(32)20(14-16-8-3-2-4-9-16)29-22(31)17-10-5-6-11-18(17)27-25(29)35/h2-6,8-11,15,19-20H,7,12-14H2,1H3,(H,26,30)(H,27,35)(H,33,34)/t15-,19-,20-/m0/s1
• InChIKey: DITRIBBCCIYTHU-YSSFQJQWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanoic acid
• IUPAC Traditional name: (2S)-2-{[(2S)-1-[(2S)-2-(2,4-dioxo-1H-quinazolin-3-yl)-3-phenylpropanoyl]pyrrolidin-2-yl]formamido}propanoic acid

Database IDs

• PubChem SID: 164269573
• PubChem CID: 16405167

CALCULATED PROPERTIES

• Acid pKa: 3.7224262
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): 0.7461847
• LogD (pH = 7.4): -0.7730176
• Log P: 2.5233252
• Molar Refractivity: 126.1542 cm^3
• Polarizability: 47.61749 Å^3
• Polar Surface Area: 136.12 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds