(2R)-2-amino-3-(benzylsulfanyl)propanoic acid

• ChemBase ID: 102270
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: N[C@@H](CSCc1ccccc1)C(=O)O
• Canonical SMILES: N[C@H](C(=O)O)CSCc1ccccc1
• InChI: InChI=1S/C10H13NO2S/c11-9(10(12)13)7-14-6-8-4-2-1-3-5-8/h1-5,9H,6-7,11H2,(H,12,13)/t9-/m0/s1
• InChIKey: GHBAYRBVXCRIHT-VIFPVBQESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(benzylsulfanyl)propanoic acid
• IUPAC Traditional name: benzylcysteine
• Synonyms: H-Cys(Bzl)-OH; S-BENZYL-L-CYSTEINE; S-Benzyl-L-cysteine; S-苄基-L-半胱氨酸

Database IDs

• CAS Number: 3054-01-1
• EC Number: 221-273-4
• MDL Number: MFCD00002613
• Beilstein Number: 1879358
• PubChem SID: 24891622; 162088063
• PubChem CID: 193613

CALCULATED PROPERTIES

• Acid pKa: 2.4173224
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7841049
• LogD (pH = 7.4): -0.7911801
• Log P: -0.7841061
• Molar Refractivity: 57.5364 cm^3
• Polarizability: 22.791697 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ~220 °C (dec.); 214 °C (dec.)(lit.); ca 214°C dec.
• Optical Rotation: [α]20/D +23°, c = 2 in 1 M NaOH; [α]20/D +28.5±1°, c = 1.5% in 1 M NaOH; +28 (c=1.5 in 1N NaOH)

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (NT); 97%; 98%; 99%
• Grade: purum
• Linear Formula: C6H5CH2SCH2CH(NH2)CO2H

DETAILS

MP Biomedicals - 05205263

MP Biomedicals Rare Chemical collection

MP Biomedicals - 02100911

Crystalline

Sigma Aldrich - B19800

Packaging
10 g in poly bottle