2-[2-formamido-4-(methylsulfanyl)butanamido]propanoic acid

• ChemBase ID: 155134
• Molecular Formular: C9H16N2O4S
• Molecular Mass: 248.29934
• Monoisotopic Mass: 248.083078
• SMILES: CC(C(=O)O)NC(=O)C(CCSC)NC=O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)O)C)NC=O
• InChI: InChI=1S/C9H16N2O4S/c1-6(9(14)15)11-8(13)7(10-5-12)3-4-16-2/h5-7H,3-4H2,1-2H3,(H,10,12)(H,11,13)(H,14,15)
• InChIKey: GBWVAAKKEIOROG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-formamido-4-(methylsulfanyl)butanamido]propanoic acid
• IUPAC Traditional name: 2-[2-formamido-4-(methylsulfanyl)butanamido]propanoic acid
• Synonyms: N-Formyl-Met-Ala

Database IDs

• CAS Number: 15183-28-5
• MDL Number: MFCD00057572
• PubChem SID: 162249272; 24894964
• PubChem CID: 4363

CALCULATED PROPERTIES

• Acid pKa: 3.8885825
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.3103623
• LogD (pH = 7.4): -3.9131105
• Log P: -0.69365406
• Molar Refractivity: 59.8367 cm^3
• Polarizability: 23.438808 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 7
• 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

• Purity: ≥95% (HPLC)
• Empirical Formula (Hill Notation): C9H16N2O4S