(2S)-2-amino-3-methyl-N-(4-methyl-2-oxo-2H-chromen-6-yl)butanamide; trifluoroacetic acid

• ChemBase ID: 134323
• Molecular Formular: C17H19F3N2O5
• Molecular Mass: 388.3383696
• Monoisotopic Mass: 388.12460638
• SMILES: Cc1cc(=O)oc2c1cc(cc2)NC(=O)[C@H](C(C)C)N.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.CC([C@@H](C(=O)Nc1ccc2c(c1)c(C)cc(=O)o2)N)C
• InChI: InChI=1S/C15H18N2O3.C2HF3O2/c1-8(2)14(16)15(19)17-10-4-5-12-11(7-10)9(3)6-13(18)20-12;3-2(4,5)1(6)7/h4-8,14H,16H2,1-3H3,(H,17,19);(H,6,7)/t14-;/m0./s1
• InChIKey: MCHFEDCKESEFSO-UQKRIMTDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-methyl-N-(4-methyl-2-oxo-2H-chromen-6-yl)butanamide; trifluoroacetic acid
• IUPAC Traditional name: (2S)-2-amino-3-methyl-N-(4-methyl-2-oxochromen-6-yl)butanamide; trifluoroacetic acid
• Synonyms: L-Valine 7-amido-4-methylcoumarin trifluoroacetate salt

Database IDs

• CAS Number: 191723-67-8
• MDL Number: MFCD00238267
• PubChem SID: 162228600
• PubChem CID: 71308789

CALCULATED PROPERTIES

• Log P: 1.8525943
• Molar Refractivity: 77.5428 cm^3
• Polarizability: 29.470749 Å^3
• Polar Surface Area: 81.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.494696
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7809835
• LogD (pH = 7.4): 0.8569839

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