(2S)-2-[3-(2,4-dioxo-1,2,3,4-tetrahydroquinazolin-3-yl)propanamido]butanedioic acid

• ChemBase ID: 208228
• Molecular Formular: C15H15N3O7
• Molecular Mass: 349.2955
• Monoisotopic Mass: 349.09099984
• SMILES: n1(c(=O)[nH]c2c(c1=O)cccc2)CCC(=O)N[C@@H](CC(=O)O)C(=O)O
• Canonical SMILES: O=C(N[C@H](C(=O)O)CC(=O)O)CCn1c(=O)[nH]c2c(c1=O)cccc2
• InChI: InChI=1S/C15H15N3O7/c19-11(16-10(14(23)24)7-12(20)21)5-6-18-13(22)8-3-1-2-4-9(8)17-15(18)25/h1-4,10H,5-7H2,(H,16,19)(H,17,25)(H,20,21)(H,23,24)/t10-/m0/s1
• InChIKey: JDRQCDHGOITSPK-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264138
• PubChem CID: 1783112

CALCULATED PROPERTIES

• Acid pKa: 3.0633712
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -2.8860757
• LogD (pH = 7.4): -5.7093725
• Log P: 0.15728877
• Molar Refractivity: 82.7896 cm^3
• Polarizability: 30.915 Å^3
• Polar Surface Area: 153.11 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds