2-amino-4-(butylsulfanyl)butanoic acid

• ChemBase ID: 163171
• Molecular Formular: C8H17NO2S
• Molecular Mass: 191.29108
• Monoisotopic Mass: 191.09799979
• SMILES: C(CSCCC(N)C(=O)O)CC
• Canonical SMILES: CCCCSCCC(C(=O)O)N
• InChI: InChI=1S/C8H17NO2S/c1-2-3-5-12-6-4-7(9)8(10)11/h7H,2-6,9H2,1H3,(H,10,11)
• InChIKey: LAXXPOJCFVMVAX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-(butylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-amino-4-(butylsulfanyl)butanoic acid
• Synonyms: S-Butylhomocysteine; 2-Amino-4-(butylthio)butyric Acid; Buthionine; DL-Butionine; D,L-Buthionine

Database IDs

• CAS Number: 4378-14-7
• PubChem SID: 162257306
• PubChem CID: 2724716

CALCULATED PROPERTIES

• Acid pKa: 2.7249942
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.96915627
• LogD (pH = 7.4): -0.9717507
• Log P: -0.96883094
• Molar Refractivity: 51.5088 cm^3
• Polarizability: 20.571678 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Sparingly Soluble in Methanol and Water
• Apperance: White Solid
• Melting Point: 238-243°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B690230

(R,S)-Homocysteine thioether.

REFERENCES

• Rundlett, K., et al.: Chirality, 8, 88 ( 1996), Chen, S., et al.: Biomed. Chromat., 19, 426 (2005)