(2S)-1-[(2S)-2-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanoyl]pyrrolidine-2-carboxylic acid

• ChemBase ID: 208352
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)[C@H](C(=O)N1[C@H](C(=O)O)CCC1)C
• Canonical SMILES: OC(=O)[C@@H]1CCCN1C(=O)[C@@H](n1c(=O)[nH]c2c(c1=O)cccc2)C
• InChI: InChI=1S/C16H17N3O5/c1-9(13(20)18-8-4-7-12(18)15(22)23)19-14(21)10-5-2-3-6-11(10)17-16(19)24/h2-3,5-6,9,12H,4,7-8H2,1H3,(H,17,24)(H,22,23)/t9-,12-/m0/s1
• InChIKey: FNWDLLVMQJJVLV-CABZTGNLSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264262
• PubChem CID: 6352520

CALCULATED PROPERTIES

• Acid pKa: 3.2980802
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.78115946
• LogD (pH = 7.4): -2.0230327
• Log P: 1.4035177
• Molar Refractivity: 84.2378 cm^3
• Polarizability: 31.347261 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds