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

• ChemBase ID: 39346
• Molecular Formular: C15H20BrNO4
• Molecular Mass: 358.2276
• Monoisotopic Mass: 357.05757013
• SMILES: c1c(ccc(c1)C[C@@H](CC(=O)O)NC(=O)OC(C)(C)C)Br
• Canonical SMILES: OC(=O)C[C@H](Cc1ccc(cc1)Br)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C15H20BrNO4/c1-15(2,3)21-14(20)17-12(9-13(18)19)8-10-4-6-11(16)7-5-10/h4-7,12H,8-9H2,1-3H3,(H,17,20)(H,18,19)/t12-/m0/s1
• InChIKey: GYXZKHKUVVKDHI-LBPRGKRZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3S)-4-(4-bromophenyl)-3-{[(tert-butoxy)carbonyl]amino}butanoic acid
• IUPAC Traditional name: (3S)-4-(4-bromophenyl)-3-[(tert-butoxycarbonyl)amino]butanoic acid
• Synonyms: Boc-(S)-3-amino-4-(4-bromophenyl)-butyric acid; (S)-3-(Boc-amino)-4-(4-bromophenyl)butyric acid; (S)-3-(Boc-氨基)-4-(4-溴苯基)丁酸

Database IDs

• CAS Number: 270062-85-6
• MDL Number: MFCD01861015
• PubChem SID: 161002653
• PubChem CID: 2761591

CALCULATED PROPERTIES

• Acid pKa: 3.7960272
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.7172558
• LogD (pH = 7.4): 0.15908597
• Log P: 3.4232886
• Molar Refractivity: 82.2364 cm^3
• Polarizability: 32.197857 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; 否

Product Information

• Purity: 95%