(2R)-2-amino-3-sulfanyl(1,2,3-13C3)propanoic acid

• ChemBase ID: 142942
• Molecular Formular: C3H7NO2S
• Molecular Mass: 125.12955341
• Monoisotopic Mass: 125.02684888
• SMILES: [13CH2]([13C@@H]([13C](=O)O)[15NH2])S
• Canonical SMILES: [15NH2][13C@H]([13C](=O)O)[13CH2]S
• InChI: InChI=1S/C3H7NO2S/c4-2(1-7)3(5)6/h2,7H,1,4H2,(H,5,6)/t2-/m0/s1/i1+1,2+1,3+1,4+1
• InChIKey: XUJNEKJLAYXESH-UVYXLFMMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-sulfanyl(1,2,3-^1^3C₃)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-sulfanyl(1,2,3-^1^3C₃)propanoic acid
• Synonyms: L-Cysteine-13C3,15N; L-半胱氨酸-13C3,15N

Database IDs

• MDL Number: MFCD01073449
• PubChem SID: 162237168
• PubChem CID: 10374465

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: 11.415023 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 (dec.)
• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95% (CP)
• Isotopic Purity: 98 atom % 13C; 98 atom % 15N
• Mol. Weight: mol wt 125.09 by atom % calculation
• Linear Formula: HS13CH213CH(15NH2)13COOH

DETAILS

Sigma Aldrich - 658057

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.