(2S)-2-[(3-bromophenyl)methyl]-3-{[(tert-butoxy)carbonyl]amino}propanoic acid

• ChemBase ID: 809858
• Molecular Formular: C15H20BrNO4
• Molecular Mass: 358.2276
• Monoisotopic Mass: 357.05757013
• SMILES: C(=O)([C@@H](Cc1cc(ccc1)Br)CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NC[C@@H](C(=O)O)Cc1cccc(c1)Br
• InChI: InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-9-11(13(18)19)7-10-5-4-6-12(16)8-10/h4-6,8,11H,7,9H2,1-3H3,(H,17,20)(H,18,19)/t11-/m0/s1
• InChIKey: PALAEQFKVALUOR-NSHDSACASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-[(3-bromophenyl)methyl]-3-{[(tert-butoxy)carbonyl]amino}propanoic acid
• IUPAC Traditional name: (2S)-2-[(3-bromophenyl)methyl]-3-[(tert-butoxycarbonyl)amino]propanoic acid
• Synonyms: (S)-3-(3-BROMO-PHENYL)-2-(TERT-BUTOXYCARBONYLAMINO-METHYL)-PROPIONIC ACID

CALCULATED PROPERTIES

• Acid pKa: 3.715894
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.6882951
• LogD (pH = 7.4): 0.17274609
• Log P: 3.4717462
• Molar Refractivity: 82.4691 cm^3
• Polarizability: 32.197975 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%