(2S)-2-amino-3-(4-benzoylphenyl)propanoic acid

• ChemBase ID: 5989
• Molecular Formular: C16H15NO3
• Molecular Mass: 269.2952
• Monoisotopic Mass: 269.10519335
• SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1
• Canonical SMILES: N[C@H](C(=O)O)Cc1ccc(cc1)C(=O)c1ccccc1
• InChI: InChI=1S/C16H15NO3/c17-14(16(19)20)10-11-6-8-13(9-7-11)15(18)12-4-2-1-3-5-12/h1-9,14H,10,17H2,(H,19,20)/t14-/m0/s1
• InChIKey: TVIDEEHSOPHZBR-AWEZNQCLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-amino-3-(4-benzoylphenyl)propanoic acid
• IUPAC Traditional name: (2S)-2-amino-3-(4-benzoylphenyl)propanoic acid; para-(benzoyl)-phenylalanine
• Synonyms: PARA-(BENZOYL)-PHENYLALANINE; (S)-2-Amino-3-(4-benzoylphenyl)propionic acid; H-Phe(4-Bz)-OH; 4-Benzoyl-L-phenylalanine; 4-苯甲酰基-L-苯基丙氨酸

Database IDs

• CAS Number: 104504-45-2
• MDL Number: MFCD00238102
• PubChem SID: 99444842; 160969414
• PubChem CID: 7020128

CALCULATED PROPERTIES

JChem

• Acid pKa: 1.5924172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.27443883
• LogD (pH = 7.4): 0.26818284
• Log P: 0.27439776
• Molar Refractivity: 75.6918 cm^3
• Polarizability: 29.533663 Å^3
• Polar Surface Area: 80.39 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 0.05
• LOG S: -3.79
• Solubility (Water): 4.40e-02 g/l

PROPERTIES

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 95%

DETAILS

DrugBank - DB08371

Drug information: experimental