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

• ChemBase ID: 10968
• Molecular Formular: C7H13NO5S
• Molecular Mass: 223.24682
• Monoisotopic Mass: 223.05144352
• SMILES: C1(C(CS(=O)(=O)C1)NCCC(=O)O)O
• Canonical SMILES: OC(=O)CCNC1CS(=O)(=O)CC1O
• InChI: InChI=1S/C7H13NO5S/c9-6-4-14(12,13)3-5(6)8-2-1-7(10)11/h5-6,8-9H,1-4H2,(H,10,11)
• InChIKey: NXYDPTKVWOEPPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 325851-81-8
• MDL Number: MFCD00649165
• PubChem SID: 160974275
• PubChem CID: 3096991

CALCULATED PROPERTIES

• Acid pKa: 2.8853416
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.8592253
• LogD (pH = 7.4): -4.9084992
• Log P: -4.8601065
• Molar Refractivity: 46.7119 cm^3
• Polarizability: 19.945831 Å^3
• Polar Surface Area: 103.7 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -3.936

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%