(2R)-2-amino-3-(quinazolin-4-yl)propanoic acid

• ChemBase ID: 274803
• Molecular Formular: C11H11N3O2
• Molecular Mass: 217.22394
• Monoisotopic Mass: 217.08512661
• SMILES: c1(C[C@H](C(=O)O)N)c2c(ncn1)cccc2
• Canonical SMILES: OC(=O)[C@@H](Cc1ncnc2c1cccc2)N
• InChI: InChI=1S/C11H11N3O2/c12-8(11(15)16)5-10-7-3-1-2-4-9(7)13-6-14-10/h1-4,6,8H,5,12H2,(H,15,16)/t8-/m1/s1
• InChIKey: BMPJQRDVKYHXNB-MRVPVSSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(quinazolin-4-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(quinazolin-4-yl)propanoic acid
• Synonyms: (2R)-2-amino-3-(quinazolin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD20501907
• PubChem SID: 164330713
• PubChem CID: 54593376

CALCULATED PROPERTIES

• Acid pKa: 1.9726403
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -1.7031713
• LogD (pH = 7.4): -1.7090735
• Log P: -1.7032629
• Molar Refractivity: 57.281 cm^3
• Polarizability: 23.610178 Å^3
• Polar Surface Area: 89.1 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.626

Product Information

• Purity: 95%