2-(2-aminopropanamido)-4-(methylsulfanyl)butanoic acid

• ChemBase ID: 108711
• Molecular Formular: C8H16N2O3S
• Molecular Mass: 220.28924
• Monoisotopic Mass: 220.08816338
• SMILES: CSCCC(NC(=O)C(C)N)C(=O)O
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)C(N)C
• InChI: InChI=1S/C8H16N2O3S/c1-5(9)7(11)10-6(8(12)13)3-4-14-2/h5-6H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)
• InChIKey: FSHURBQASBLAPO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminopropanamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(2-aminopropanamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: DL-ALANYL-DL-METHIONINE; 2-(2-aminopropanamido)-4-(methylthio)butanoic acid; DL-Ala-DL-Met

Database IDs

• CAS Number: 1999-43-5
• EC Number: 217-884-0
• MDL Number: MFCD00038166
• PubChem SID: 162094408
• PubChem CID: 98509

CALCULATED PROPERTIES

• Acid pKa: 3.8043785
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.7320385
• LogD (pH = 7.4): -2.7644548
• Log P: -2.7282846
• Molar Refractivity: 54.8834 cm^3
• Polarizability: 21.83974 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C8H16N2O3S

DETAILS

MP Biomedicals - 05208416

MP Biomedicals Rare Chemical collection