(2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid

• ChemBase ID: 127586
• Molecular Formular: C7H14N2O6S
• Molecular Mass: 254.26086
• Monoisotopic Mass: 254.05725718
• SMILES: O=C(NCCS(=O)(=O)O)CC[C@@H](C(=O)O)N
• Canonical SMILES: O=C(CC[C@@H](C(=O)O)N)NCCS(=O)(=O)O
• InChI: InChI=1S/C7H14N2O6S/c8-5(7(11)12)1-2-6(10)9-3-4-16(13,14)15/h5H,1-4,8H2,(H,9,10)(H,11,12)(H,13,14,15)/t5-/m0/s1
• InChIKey: WGXUDTHMEITUBO-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid
• IUPAC Traditional name: (2S)-2-amino-4-[(2-sulfoethyl)carbamoyl]butanoic acid
• Synonyms: γ-Glutamyltaurine; γ-L-Glutamyltaurine; Glutaurine

Database IDs

• CAS Number: 56488-60-9
• PubChem SID: 162221905
• PubChem CID: 68759
• Chemspider ID: 62003
• Wikipedia Title: Glutaurine

CALCULATED PROPERTIES

• Acid pKa: -1.2688937
• H Acceptors: 7
• H Donor: 4
• LogD (pH = 5.5): -6.952065
• LogD (pH = 7.4): -7.1358504
• Log P: -3.6168013
• Molar Refractivity: 52.6929 cm^3
• Polarizability: 21.827333 Å^3
• Polar Surface Area: 146.79 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true