(3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(3,4-difluorophenyl)butanoic acid

• ChemBase ID: 39337
• Molecular Formular: C15H19F2NO4
• Molecular Mass: 315.3124664
• Monoisotopic Mass: 315.12821453
• SMILES: c1(c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)F)F
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(c(c1)F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H19F2NO4/c1-15(2,3)22-14(21)18-10(8-13(19)20)6-9-4-5-11(16)12(17)7-9/h4-5,7,10H,6,8H2,1-3H3,(H,18,21)(H,19,20)/t10-/m0/s1
• InChIKey: XZGBRONJONQTTA-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-3-{[(tert-butoxy)carbonyl]amino}-4-(3,4-difluorophenyl)butanoic acid
• IUPAC Traditional name: (3S)-3-[(tert-butoxycarbonyl)amino]-4-(3,4-difluorophenyl)butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(3,4-difluorophenyl)butyric acid

Database IDs

• CAS Number: 270063-54-2
• MDL Number: MFCD01861050
• PubChem SID: 161002644
• PubChem CID: 2761643

CALCULATED PROPERTIES

• Acid pKa: 4.166069
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.5890907
• LogD (pH = 7.4): -0.11631475
• Log P: 2.9399397
• Molar Refractivity: 75.0464 cm^3
• Polarizability: 28.842829 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false