2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-(1H-indol-3-yl)propanoic acid

• ChemBase ID: 40084
• Molecular Formular: C15H18N2O4S
• Molecular Mass: 322.37942
• Monoisotopic Mass: 322.09872807
• SMILES: S1(=O)(=O)CCN(C(Cc2c[nH]c3c2cccc3)C(=O)O)CC1
• Canonical SMILES: OC(=O)C(N1CCS(=O)(=O)CC1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C15H18N2O4S/c18-15(19)14(17-5-7-22(20,21)8-6-17)9-11-10-16-13-4-2-1-3-12(11)13/h1-4,10,14,16H,5-9H2,(H,18,19)
• InChIKey: OHCJVAIZNSEZTF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-(1H-indol-3-yl)propanoic acid; 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-(1H-indol-3-yl)propanoic acid
• IUPAC Traditional name: 2-(1,1-dioxo-1$l^{6},4-thiomorpholin-4-yl)-3-(1H-indol-3-yl)propanoic acid; 2-(1,1-dioxo-1λ^6,4-thiomorpholin-4-yl)-3-(1H-indol-3-yl)propanoic acid
• Synonyms: 2-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoic acid; 2-(1,1-Dioxo-1lambda~6~,4-thiazinan-4-yl)-3-(1H-indol-3-yl)propanoic acid; 2-(1,1-Dioxothiomorpholin-4-yl)-3-(1H-indol-3-yl)propanoic acid

Database IDs

• MDL Number: MFCD02187293
• PubChem SID: 162044847
• PubChem CID: 2768003

CALCULATED PROPERTIES

• Acid pKa: 1.3076634
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -0.9826617
• LogD (pH = 7.4): -2.529536
• Log P: -0.31835815
• Molar Refractivity: 81.8739 cm^3
• Polarizability: 33.907948 Å^3
• Polar Surface Area: 90.47 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189 °C; 187-189°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%