4-[(2S)-2-azaniumyl-2-carboxyethyl]-5-tert-butyl-1,2-thiazol-3-olate

• ChemBase ID: 4344
• Molecular Formular: C10H16N2O3S
• Molecular Mass: 244.31064
• Monoisotopic Mass: 244.08816338
• SMILES: OC(=O)[C@H](Cc1c(snc1[O-])C(C)(C)C)[NH3+]
• Canonical SMILES: OC(=O)[C@H](Cc1c([O-])nsc1C(C)(C)C)[NH3+]
• InChI: InChI=1S/C10H16N2O3S/c1-10(2,3)7-5(8(13)12-16-7)4-6(11)9(14)15/h6H,4,11H2,1-3H3,(H,12,13)(H,14,15)/t6-/m0/s1
• InChIKey: FHWOAQCPEFTDOQ-LURJTMIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S)-2-azaniumyl-2-carboxyethyl]-5-tert-butyl-1,2-thiazol-3-olate
• IUPAC Traditional name: 4-[(2S)-2-aminio-2-carboxyethyl]-5-tert-butyl-1,2-thiazol-3-olate
• Synonyms: THIO-ATPA

Database IDs

• PubChem SID: 46508906; 160967776
• PubChem CID: 5289517

CALCULATED PROPERTIES

JChem

• LogD (pH = 5.5): -0.24614586
• LogD (pH = 7.4): -0.29339835
• Log P: -0.24645717
• Molar Refractivity: 83.6448 cm^3
• Polarizability: 23.32029 Å^3
• Polar Surface Area: 100.89 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 2.289408
• H Acceptors: 4
• H Donor: 2

ALOGPS 2.1

• Log P: -0.01
• LOG S: -3.88
• Solubility (Water): 3.94e-02 g/l

DETAILS

DrugBank - DB04798

Drug information: experimental