(2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid

• ChemBase ID: 131898
• Molecular Formular: C14H20N2O3S
• Molecular Mass: 296.3852
• Monoisotopic Mass: 296.11946351
• SMILES: CSCC[C@@H](C(=O)N[C@@H](Cc1ccccc1)C(=O)O)N
• Canonical SMILES: CSCC[C@@H](C(=O)N[C@H](C(=O)O)Cc1ccccc1)N
• InChI: InChI=1S/C14H20N2O3S/c1-20-8-7-11(15)13(17)16-12(14(18)19)9-10-5-3-2-4-6-10/h2-6,11-12H,7-9,15H2,1H3,(H,16,17)(H,18,19)/t11-,12-/m0/s1
• InChIKey: HGCNKOLVKRAVHD-RYUDHWBXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid
• IUPAC Traditional name: (2S)-2-[(2S)-2-amino-4-(methylsulfanyl)butanamido]-3-phenylpropanoic acid
• Synonyms: Met-Phe

Database IDs

• CAS Number: 14492-14-9
• PubChem SID: 162226175
• PubChem CID: 6992350

CALCULATED PROPERTIES

• Acid pKa: 3.8295772
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.0761139
• LogD (pH = 7.4): -1.1058227
• Log P: -1.0720026
• Molar Refractivity: 79.5024 cm^3
• Polarizability: 31.37674 Å^3
• Polar Surface Area: 92.42 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

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