(2R)-2-amino-3-[(2H5)prop-2-en-1-ylsulfanyl]propanoic acid

• ChemBase ID: 135042
• Molecular Formular: C6H11NO2S
• Molecular Mass: 161.22204
• Monoisotopic Mass: 161.0510496
• SMILES: C=CCSC[C@@H](C(=O)O)N
• Canonical SMILES: N[C@H](C(=O)O)CSCC=C
• InChI: InChI=1S/C6H11NO2S/c1-2-3-10-4-5(7)6(8)9/h2,5H,1,3-4,7H2,(H,8,9)/t5-/m0/s1
• InChIKey: ZFAHNWWNDFHPOH-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-[(^2H₅)prop-2-en-1-ylsulfanyl]propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-[(^2H₅)prop-2-en-1-ylsulfanyl]propanoic acid
• Synonyms: S-Allyl-d5-L-cysteine; S-烯丙基-d5-L-半胱氨酸

Database IDs

• CAS Number: 1217444-21-7
• MDL Number: MFCD04118286
• PubChem SID: 162229317
• PubChem CID: 71309045

CALCULATED PROPERTIES

• Acid pKa: 2.5273228
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.7770348
• LogD (pH = 7.4): -1.784013
• Log P: -1.7769768
• Molar Refractivity: 42.0865 cm^3
• Polarizability: 16.652542 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+5

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: 95% (CP)
• Isotopic Purity: 98 atom % D
• Mol. Weight: mol wt 166.16 by atom % calculation
• Linear Formula: D2C=CDCD2SCH2CH(NH2)CO2H

DETAILS

Sigma Aldrich - 616052

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.