2-[2-formamido-4-(methylsulfanyl)butanamido]-3-methylbutanoic acid

• ChemBase ID: 103760
• Molecular Formular: C11H20N2O4S
• Molecular Mass: 276.3525
• Monoisotopic Mass: 276.11437813
• SMILES: CSCCC(NC=O)C(=O)NC(C(C)C)C(=O)O
• Canonical SMILES: CSCCC(C(=O)NC(C(=O)O)C(C)C)NC=O
• InChI: InChI=1S/C11H20N2O4S/c1-7(2)9(11(16)17)13-10(15)8(12-6-14)4-5-18-3/h6-9H,4-5H2,1-3H3,(H,12,14)(H,13,15)(H,16,17)
• InChIKey: DWZMYBRYTYGZDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-formamido-4-(methylsulfanyl)butanamido]-3-methylbutanoic acid
• IUPAC Traditional name: 2-[2-formamido-4-(methylsulfanyl)butanamido]-3-methylbutanoic acid
• Synonyms: N-Formyl-Met-Val; N-FORMYL-MET-VAL

Database IDs

• CAS Number: 29790-45-2
• MDL Number: MFCD00037542
• PubChem SID: 162103106; 24894874
• PubChem CID: 100136

CALCULATED PROPERTIES

• Acid pKa: 4.012722
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.3034347
• LogD (pH = 7.4): -2.9578896
• Log P: 0.19384119
• Molar Refractivity: 68.8323 cm^3
• Polarizability: 27.083027 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 8
• 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: ≥97% (HPLC)

DETAILS

Sigma Aldrich - F5003

Amino Acid Sequence
NFor-Met-Val