(2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(quinazolin-4-yl)propanoic acid

• ChemBase ID: 274805
• Molecular Formular: C16H19N3O4
• Molecular Mass: 317.33976
• Monoisotopic Mass: 317.1375561
• SMILES: C(=O)(N[C@H](Cc1c2c(ncn1)cccc2)C(=O)O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)N[C@@H](C(=O)O)Cc1ncnc2c1cccc2
• InChI: InChI=1S/C16H19N3O4/c1-16(2,3)23-15(22)19-13(14(20)21)8-12-10-6-4-5-7-11(10)17-9-18-12/h4-7,9,13H,8H2,1-3H3,(H,19,22)(H,20,21)/t13-/m1/s1
• InChIKey: WPVIALZDLJCBGU-CYBMUJFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(quinazolin-4-yl)propanoic acid
• IUPAC Traditional name: (2R)-2-[(tert-butoxycarbonyl)amino]-3-(quinazolin-4-yl)propanoic acid
• Synonyms: (2R)-2-{[(tert-butoxy)carbonyl]amino}-3-(quinazolin-4-yl)propanoic acid

Database IDs

• MDL Number: MFCD20501908
• PubChem SID: 164330715
• PubChem CID: 54593378

CALCULATED PROPERTIES

• Acid pKa: 3.709372
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.25428104
• LogD (pH = 7.4): -1.2533486
• Log P: 2.0513525
• Molar Refractivity: 82.154 cm^3
• Polarizability: 33.209705 Å^3
• Polar Surface Area: 101.41 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.52

Product Information

• Purity: 95%