(2R)-2-amino-3-sulfanyl(2H3)propanoic acid

• ChemBase ID: 135960
• Molecular Formular: C3H7NO2S
• Molecular Mass: 121.15818
• Monoisotopic Mass: 121.01974947
• SMILES: [C@@H](C(=O)O)(CS)N
• Canonical SMILES: N[C@H](C(=O)O)CS
• InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1
• InChIKey: XUJNEKJLAYXESH-REOHCLBHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-sulfanyl(^2H₃)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-sulfanyl(^2H₃)propanoic acid
• Synonyms: L-Cysteine-2,3,3-d3; L-半胱氨酸-2,3,3-d3

Database IDs

• MDL Number: MFCD12546019
• PubChem SID: 162230231
• PubChem CID: 54488946

CALCULATED PROPERTIES

• Acid pKa: 2.3459952
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -2.7920592
• LogD (pH = 7.4): -2.8006835
• Log P: -2.7921333
• Molar Refractivity: 28.2236 cm^3
• Polarizability: 11.4108515 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 °C
• Mass Shift: M+3

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 124.12 by atom % calculation
• Linear Formula: HSCD2CD(NH2)CO2H

DETAILS

Sigma Aldrich - 701424

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.