(4S)-4-amino-4-[(sulfomethyl)carbamoyl]butanoic acid

• ChemBase ID: 104790
• Molecular Formular: C6H12N2O6S
• Molecular Mass: 240.23428
• Monoisotopic Mass: 240.04160711
• SMILES: N[C@@H](CCC(=O)O)C(=O)NCS(=O)(=O)O
• Canonical SMILES: OC(=O)CC[C@@H](C(=O)NCS(=O)(=O)O)N
• InChI: InChI=1S/C6H12N2O6S/c7-4(1-2-5(9)10)6(11)8-3-15(12,13)14/h4H,1-3,7H2,(H,8,11)(H,9,10)(H,12,13,14)/t4-/m0/s1
• InChIKey: LMWMHMYRQVQGDY-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4S)-4-amino-4-[(sulfomethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: (4S)-4-amino-4-(sulfomethylcarbamoyl)butanoic acid
• Synonyms: γ-D-GLUTAMYLAMINOMETHYLSULFONIC ACID

Database IDs

• CAS Number: 90237-02-8
• PubChem SID: 162093098
• PubChem CID: 54041797

CALCULATED PROPERTIES

• Acid pKa: -1.1985878
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -5.649372
• LogD (pH = 7.4): -7.0614643
• Log P: -3.552148
• Molar Refractivity: 47.9368 cm^3
• Polarizability: 20.03061 Å^3
• Polar Surface Area: 146.79 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C

DETAILS

MP Biomedicals - 02157220

Kainate/quisqualate selective antagonist

REFERENCES

• Davies, J., et al., Comp. Biochem. Physiol. , 72 : 211, (1982).