(2S)-4-(methylsulfanyl)-2-[(quinazolin-4-yl)amino]butanoic acid hydrochloride

• ChemBase ID: 210482
• Molecular Formular: C13H16ClN3O2S
• Molecular Mass: 313.80304
• Monoisotopic Mass: 313.06517545
• SMILES: c1(c2c(ncn1)cccc2)N[C@H](C(=O)O)CCSC.Cl
• Canonical SMILES: CSCC[C@@H](C(=O)O)Nc1ncnc2c1cccc2.Cl
• InChI: InChI=1S/C13H15N3O2S.ClH/c1-19-7-6-11(13(17)18)16-12-9-4-2-3-5-10(9)14-8-15-12;/h2-5,8,11H,6-7H2,1H3,(H,17,18)(H,14,15,16);1H/t11-;/m0./s1
• InChIKey: VPKYZAUVDUHWQP-MERQFXBCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-4-(methylsulfanyl)-2-[(quinazolin-4-yl)amino]butanoic acid hydrochloride
• IUPAC Traditional name: (2S)-4-(methylsulfanyl)-2-(quinazolin-4-ylamino)butanoic acid hydrochloride

Database IDs

• PubChem SID: 164266392
• PubChem CID: 52994097

CALCULATED PROPERTIES

• Acid pKa: 3.7857833
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.57193667
• LogD (pH = 7.4): -0.98135865
• Log P: 1.0422475
• Molar Refractivity: 76.975 cm^3
• Polarizability: 29.960386 Å^3
• Polar Surface Area: 75.11 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Derivatives & analogs of Natural Compounds