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

• ChemBase ID: 39341
• Molecular Formular: C15H20FNO4
• Molecular Mass: 297.3220032
• Monoisotopic Mass: 297.13763635
• SMILES: c1(cccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)F
• Canonical SMILES: OC(=O)C[C@H](Cc1cccc(c1)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20FNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-5-4-6-11(16)7-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: ZKVPDNJRPDEQCZ-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 270596-51-5
• MDL Number: MFCD01861011
• PubChem SID: 161002648
• PubChem CID: 2761579

CALCULATED PROPERTIES

• Acid pKa: 4.3709526
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6387911
• LogD (pH = 7.4): -0.11298559
• Log P: 2.7972379
• Molar Refractivity: 74.83 cm^3
• Polarizability: 29.06397 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