potassium (2S)-2-amino-3-(sulfonatooxy)propanoic acid

• ChemBase ID: 133558
• Molecular Formular: C3H6KNO6S
• Molecular Mass: 223.24614
• Monoisotopic Mass: 222.9552896
• SMILES: C([C@@H](C(=O)O)N)OS(=O)(=O)[O-].[K+]
• Canonical SMILES: OC(=O)[C@H](COS(=O)(=O)[O-])N.[K+]
• InChI: InChI=1S/C3H7NO6S.K/c4-2(3(5)6)1-10-11(7,8)9;/h2H,1,4H2,(H,5,6)(H,7,8,9);/q;+1/p-1/t2-;/m0./s1
• InChIKey: LXIPCUMLLKNUSU-DKWTVANSSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium (2S)-2-amino-3-(sulfonatooxy)propanoic acid
• IUPAC Traditional name: potassium (2S)-2-amino-3-(sulfonatooxy)propanoic acid
• Synonyms: L-Serine O-sulfate potassium salt; L-丝氨酸-O-硫酸酯 钾盐

Database IDs

• CAS Number: 17436-02-1
• MDL Number: MFCD06808521
• PubChem SID: 162227835; 24899629
• PubChem CID: 23702149

CALCULATED PROPERTIES

• Acid pKa: -2.1396708
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -6.1438837
• LogD (pH = 7.4): -6.2339163
• Log P: -2.6176343
• Molar Refractivity: 30.9111 cm^3
• Polarizability: 13.966879 Å^3
• Polar Surface Area: 129.75 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C