(2R)-2-amino-3-(prop-2-yn-1-ylsulfanyl)propanoic acid

• ChemBase ID: 63813
• Molecular Formular: C6H9NO2S
• Molecular Mass: 159.20616
• Monoisotopic Mass: 159.03539953
• SMILES: [C@@H](N)(C(=O)O)CSCC#C
• Canonical SMILES: N[C@H](C(=O)O)CSCC#C
• InChI: InChI=1S/C6H9NO2S/c1-2-3-10-4-5(7)6(8)9/h1,5H,3-4,7H2,(H,8,9)/t5-/m0/s1
• InChIKey: JAKVEOCMEMGHGB-YFKPBYRVSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-2-amino-3-(prop-2-yn-1-ylsulfanyl)propanoic acid
• IUPAC Traditional name: (2R)-2-amino-3-(prop-2-yn-1-ylsulfanyl)propanoic acid
• Synonyms: (R)-2-Amino-3-(prop-2-ynylthio)propanoic acid

Database IDs

• CAS Number: 3262-64-4
• MDL Number: MFCD06809960
• PubChem SID: 162029552
• PubChem CID: 22789047

CALCULATED PROPERTIES

• Acid pKa: 2.1589484
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.280942
• LogD (pH = 7.4): -2.2883174
• Log P: -2.2810395
• Molar Refractivity: 40.504 cm^3
• Polarizability: 15.8215065 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%