2-[(4-hydroxy-1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]acetic acid

• ChemBase ID: 12543
• Molecular Formular: C6H11NO5S
• Molecular Mass: 209.22024
• Monoisotopic Mass: 209.03579346
• SMILES: C1(C(CS(=O)(=O)C1)NCC(=O)O)O
• Canonical SMILES: OC(=O)CNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C6H11NO5S/c8-5-3-13(11,12)2-4(5)7-1-6(9)10/h4-5,7-8H,1-3H2,(H,9,10)
• InChIKey: STVZCHIOQLIKAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-hydroxy-1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]acetic acid; 2-[(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetic acid
• IUPAC Traditional name: [(4-hydroxy-1,1-dioxo-1$l^{6}-thiolan-3-yl)amino]acetic acid; [(4-hydroxy-1,1-dioxo-1λ^6-thiolan-3-yl)amino]acetic acid
• Synonyms: (4-Hydroxy-1,1-dioxo-tetrahydro-1lambda*6*-thiophen-3-ylamino)-acetic acid; ((3R,4R)-4-Hydroxy-1,1-dioxo-tetrahydro-116-thiophen-3-ylamino)-acetic acid; 2-((4-hydroxy-1,1-dioxidotetrahydrothiophen-3-yl)amino)acetic acid

Database IDs

• CAS Number: 294669-00-4
• MDL Number: MFCD00456643
• PubChem SID: 160975850
• PubChem CID: 2772235

CALCULATED PROPERTIES

• Acid pKa: 1.0363952
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -5.0954423
• LogD (pH = 7.4): -5.1486454
• Log P: -5.0949693
• Molar Refractivity: 42.0125 cm^3
• Polarizability: 18.140081 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -2.24

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%

DETAILS

InterBioScreen - BB_SC-4778

2 Isomers