4-(methylsulfanyl)-2-[(pyrimidin-2-yl)amino]butanoic acid

• ChemBase ID: 119903
• Molecular Formular: C9H13N3O2S
• Molecular Mass: 227.28342
• Monoisotopic Mass: 227.07284767
• SMILES: c1(NC(C(=O)O)CCSC)ncccn1
• Canonical SMILES: CSCCC(C(=O)O)Nc1ncccn1
• InChI: InChI=1S/C9H13N3O2S/c1-15-6-3-7(8(13)14)12-9-10-4-2-5-11-9/h2,4-5,7H,3,6H2,1H3,(H,13,14)(H,10,11,12)
• InChIKey: NVBBOWJRDCEIAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(methylsulfanyl)-2-[(pyrimidin-2-yl)amino]butanoic acid
• IUPAC Traditional name: 4-(methylsulfanyl)-2-(pyrimidin-2-ylamino)butanoic acid
• Synonyms: 4-(methylthio)-2-(pyrimidin-2-ylamino)butanoic acid

Database IDs

• PubChem SID: 162108025
• PubChem CID: 42648448

CALCULATED PROPERTIES

• Acid pKa: 2.9166868
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.96982306
• LogD (pH = 7.4): -2.4312334
• Log P: 0.28152597
• Molar Refractivity: 60.5293 cm^3
• Polarizability: 22.509926 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds