(2R)-2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid

• ChemBase ID: 151585
• Molecular Formular: C6H8N2O2S2
• Molecular Mass: 204.26992
• Monoisotopic Mass: 204.00271951
• SMILES: c1csc(n1)SC[C@@H](C(=O)O)N
• Canonical SMILES: OC(=O)[C@H](CSc1nccs1)N
• InChI: InChI=1S/C6H8N2O2S2/c7-4(5(9)10)3-12-6-8-1-2-11-6/h1-2,4H,3,7H2,(H,9,10)/t4-/m0/s1
• InChIKey: ULBLKXPBISVARU-BYPYZUCNSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(1,3-thiazol-2-ylsulfanyl)propanoic acid
• Synonyms: (R)-2-Amino-3-(2-thiazolylthio)propionic acid; S-(2-Thiazolyl)-L-cysteine; (R)-2-氨基-3-(2-噻唑基硫代)丙酸; S-(2-噻唑基)-L-半胱氨酸

Database IDs

• CAS Number: 405150-20-1
• MDL Number: MFCD03791101
• PubChem SID: 24887379; 162245737
• PubChem CID: 9834267

CALCULATED PROPERTIES

• Acid pKa: 0.73463887
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.6850425
• LogD (pH = 7.4): -1.6945822
• Log P: -1.6850345
• Molar Refractivity: 47.4815 cm^3
• Polarizability: 18.851133 Å^3
• Polar Surface Area: 76.21 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

Product Information

• Purity: ≥95.0% (HPLC)
• Grade: produced by Wacker
• Optical Purity: ee: >99% (due to stereospecific enzymatic synthesis)
• Empirical Formula (Hill Notation): C6H8N2O2S2

DETAILS

Sigma Aldrich - 78904

Packaging
1 g in glass bottle