2-{[2-(1,1-dioxo-1λ6-thiomorpholine-4-carbonyl)phenyl]amino}acetic acid

• ChemBase ID: 665441
• Molecular Formular: C13H16N2O5S
• Molecular Mass: 312.34154
• Monoisotopic Mass: 312.07799262
• SMILES: S1(=O)(=O)CCN(C(=O)c2c(NCC(=O)O)cccc2)CC1
• Canonical SMILES: OC(=O)CNc1ccccc1C(=O)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C13H16N2O5S/c16-12(17)9-14-11-4-2-1-3-10(11)13(18)15-5-7-21(19,20)8-6-15/h1-4,14H,5-9H2,(H,16,17)
• InChIKey: OPPJOEPQMGTMRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)phenyl]amino}acetic acid
• IUPAC Traditional name: {[2-(1,1-dioxo-1λ^6-thiomorpholine-4-carbonyl)phenyl]amino}acetic acid
• Synonyms: ({2-[(1,1-dioxidothiomorpholin-4-yl)carbonyl]phenyl}amino)acetic acid

CALCULATED PROPERTIES

JChem

• H Donor: 2
• LogD (pH = 5.5): -2.168804
• LogD (pH = 7.4): -3.7287617
• Log P: -0.46764353
• Molar Refractivity: 76.81 cm^3
• Polarizability: 29.457891 Å^3
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 3.8013897
• H Acceptors: 6

供应商提供(Chembridge)

• H Donor: 2
• Log P: -0.68
• LOG S: -2.21
• Polar Surface Area: 103.78 Å^2
• Rotatable Bonds: 4
• H Acceptors: 5