(2S)-2-(2,2-diphenylacetamido)-3-methylbutanoic acid

• ChemBase ID: 59547
• Molecular Formular: C19H21NO3
• Molecular Mass: 311.37494
• Monoisotopic Mass: 311.15214354
• SMILES: C(=O)(N[C@H](C(=O)O)C(C)C)C(c1ccccc1)c1ccccc1
• Canonical SMILES: CC([C@@H](C(=O)O)NC(=O)C(c1ccccc1)c1ccccc1)C
• InChI: InChI=1S/C19H21NO3/c1-13(2)17(19(22)23)20-18(21)16(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-13,16-17H,1-2H3,(H,20,21)(H,22,23)/t17-/m0/s1
• InChIKey: FUPWHHXDOFSBKX-KRWDZBQOSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(2,2-diphenylacetamido)-3-methylbutanoic acid
• IUPAC Traditional name: (2S)-2-(2,2-diphenylacetamido)-3-methylbutanoic acid
• Synonyms: N-(Diphenylacetyl)-L-valine

Database IDs

• MDL Number: MFCD18064663
• PubChem SID: 162064310
• PubChem CID: 17598972

CALCULATED PROPERTIES

• Acid pKa: 4.142321
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.2653434
• LogD (pH = 7.4): 0.5669008
• Log P: 3.6387606
• Molar Refractivity: 88.3281 cm^3
• Polarizability: 34.525253 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false