(2S)-2-({thieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid

• ChemBase ID: 262565
• Molecular Formular: C9H9N3O2S
• Molecular Mass: 223.25166
• Monoisotopic Mass: 223.04154754
• SMILES: c1(c2c(ncn1)scc2)N[C@H](C(=O)O)C
• Canonical SMILES: OC(=O)[C@@H](Nc1ncnc2c1ccs2)C
• InChI: InChI=1S/C9H9N3O2S/c1-5(9(13)14)12-7-6-2-3-15-8(6)11-4-10-7/h2-5H,1H3,(H,13,14)(H,10,11,12)/t5-/m0/s1
• InChIKey: QYLZMRKXDHONMV-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-({thieno[2,3-d]pyrimidin-4-yl}amino)propanoic acid
• IUPAC Traditional name: (2S)-2-{thieno[2,3-d]pyrimidin-4-ylamino}propanoic acid
• Synonyms: (2S)-2-{thieno[2,3-d]pyrimidin-4-ylamino}propanoic acid

Database IDs

• MDL Number: MFCD12913199
• PubChem SID: 164318475
• PubChem CID: 28820139

CALCULATED PROPERTIES

• Acid pKa: 3.2893736
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.09486587
• LogD (pH = 7.4): -1.7179927
• Log P: 0.6300775
• Molar Refractivity: 57.1008 cm^3
• Polarizability: 21.302504 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.491

Product Information

• Purity: 95%