(2S)-2-(2-methylpropanamido)-3-sulfanylpropanoic acid

• ChemBase ID: 137357
• Molecular Formular: C7H13NO3S
• Molecular Mass: 191.24802
• Monoisotopic Mass: 191.06161428
• SMILES: CC(C)C(=O)N[C@H](CS)C(=O)O
• Canonical SMILES: SC[C@H](C(=O)O)NC(=O)C(C)C
• InChI: InChI=1S/C7H13NO3S/c1-4(2)6(9)8-5(3-12)7(10)11/h4-5,12H,3H2,1-2H3,(H,8,9)(H,10,11)/t5-/m1/s1
• InChIKey: BWBQXMAXLAHHTK-RXMQYKEDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2-methylpropanamido)-3-sulfanylpropanoic acid
• IUPAC Traditional name: (2S)-2-(2-methylpropanamido)-3-sulfanylpropanoic acid
• Synonyms: N-(2-Methylpropionyl)-D-cysteine; N-Isobutyryl-D-cysteine; N-异丁酰-D-半胱氨酸; N-异丁酰基-D-巯基丙氨酸

Database IDs

• CAS Number: 124529-07-3
• MDL Number: MFCD00155641
• PubChem SID: 24881140; 162231620; 24867342
• PubChem CID: 853428

CALCULATED PROPERTIES

• Acid pKa: 4.0261164
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.95222986
• LogD (pH = 7.4): -2.6125834
• Log P: 0.5322094
• Molar Refractivity: 46.8688 cm^3
• Polarizability: 18.482368 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97-101 °C; 97-101 °C(lit.)

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: ≥97.0%; ≥97.0% (RT); 97%
• Grade: Flukabrand™ ChiraSelect reagent; for chiral derivatization
• Optical Purity: enantiomeric ratio: ≥99.5:0.5 (HPLC)
• Linear Formula: HSCH2CH[NHCOCH(CH3)2]CO2H

DETAILS

Sigma Aldrich - 437042

Legal Information
Flukabrand is a trademark of Sigma-Aldrich GmbH