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

• ChemBase ID: 153377
• Molecular Formular: C7H14N2O3S
• Molecular Mass: 206.26266
• Monoisotopic Mass: 206.07251332
• SMILES: CSCCC(C(=O)O)NC(=O)CN
• Canonical SMILES: CSCCC(C(=O)O)NC(=O)CN
• InChI: InChI=1S/C7H14N2O3S/c1-13-3-2-5(7(11)12)9-6(10)4-8/h5H,2-4,8H2,1H3,(H,9,10)(H,11,12)
• InChIKey: PFMUCCYYAAFKTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-aminoacetamido)-4-(methylsulfanyl)butanoic acid
• IUPAC Traditional name: 2-(2-aminoacetamido)-4-(methylsulfanyl)butanoic acid
• Synonyms: Gly-DL-Met

Database IDs

• CAS Number: 1999-34-4
• EC Number: 217-883-5
• MDL Number: MFCD00025586
• PubChem SID: 162247516
• PubChem CID: 96757

CALCULATED PROPERTIES

• Acid pKa: 3.7295473
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -3.299071
• LogD (pH = 7.4): -3.3605871
• Log P: -3.296963
• Molar Refractivity: 50.3895 cm^3
• Polarizability: 20.014402 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
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Empirical Formula (Hill Notation): C7H14N2O3S