(2S)-2-(3-benzoylphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-N-(propan-2-yl)propanamide

• ChemBase ID: 53010
• Molecular Formular: C27H29NO3
• Molecular Mass: 415.52406
• Monoisotopic Mass: 415.21474379
• SMILES: c1c(ccc(c1)CCN(C(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C)C(C)C)O
• Canonical SMILES: Oc1ccc(cc1)CCN(C(=O)[C@H](c1cccc(c1)C(=O)c1ccccc1)C)C(C)C
• InChI: InChI=1S/C27H29NO3/c1-19(2)28(17-16-21-12-14-25(29)15-13-21)27(31)20(3)23-10-7-11-24(18-23)26(30)22-8-5-4-6-9-22/h4-15,18-20,29H,16-17H2,1-3H3/t20-/m0/s1
• InChIKey: WLGHEZSFCNGLGM-FQEVSTJZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-2-(3-benzoylphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-N-(propan-2-yl)propanamide
• IUPAC Traditional name: (2S)-2-(3-benzoylphenyl)-N-[2-(4-hydroxyphenyl)ethyl]-N-isopropylpropanamide
• Synonyms: (S)-2-(3-Benzoylphenyl)-N-(4-hydroxyphenethyl)-N-isopropylpropanamide

Database IDs

• CAS Number: 1173289-66-1
• MDL Number: MFCD17011845
• PubChem SID: 162057773
• PubChem CID: 49757976

CALCULATED PROPERTIES

• Acid pKa: 9.5045805
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 5.736652
• LogD (pH = 7.4): 5.7333145
• Log P: 5.736695
• Molar Refractivity: 124.6471 cm^3
• Polarizability: 48.13678 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%