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

• ChemBase ID: 210376
• Molecular Formular: C16H17N3O5
• Molecular Mass: 331.32328
• Monoisotopic Mass: 331.11682066
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)N1[C@H](C(=O)O)CCC1
• Canonical SMILES: O=C(N1CCC[C@H]1C(=O)O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C16H17N3O5/c20-13(18-8-3-6-12(18)15(22)23)7-9-19-14(21)10-4-1-2-5-11(10)17-16(19)24/h1-2,4-5,12H,3,6-9H2,(H,17,24)(H,22,23)/t12-/m0/s1
• InChIKey: SLDLKTUSBDILKI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164266286
• PubChem CID: 6353151

CALCULATED PROPERTIES

• Acid pKa: 3.2831635
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.127061
• LogD (pH = 7.4): -2.3578863
• Log P: 1.0717663
• Molar Refractivity: 84.4433 cm^3
• Polarizability: 31.347372 Å^3
• Polar Surface Area: 107.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds