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[(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate

PubChem CID: 46222163

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Compound Synonyms CHEMBL1957989
Topological Polar Surface Area 84.5
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 33.0
Isotope Atom Count 0.0
Molecular Complexity 620.0
Database Name cmaup_ingredients;npass_chem_all;pubchem
Defined Atom Stereocenter Count 2.0
Iupac Name [(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
Prediction Hob 1.0
Xlogp 4.4
Molecular Formula C27H28N2O4
Prediction Swissadme 0.0
Inchi Key UBQCFEASTTXIKB-DQEYMECFSA-N
Fcsp3 0.2222222222222222
Logs -3.957
Rotatable Bond Count 11.0
Logd 3.112
Compound Name [(2S)-2-acetamido-3-phenylpropyl] (2S)-2-benzamido-3-phenylpropanoate
Prediction Hob Swissadme 0.0
Exact Mass 444.205
Formal Charge 0.0
Monoisotopic Mass 444.205
Hydrogen Bond Acceptor Count 4.0
Molecular Weight 444.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 2.0
Total Bond Stereocenter Count 0.0
Esol -5.6190285636363635
Inchi InChI=1S/C27H28N2O4/c1-20(30)28-24(17-21-11-5-2-6-12-21)19-33-27(32)25(18-22-13-7-3-8-14-22)29-26(31)23-15-9-4-10-16-23/h2-16,24-25H,17-19H2,1H3,(H,28,30)(H,29,31)/t24-,25-/m0/s1
Smiles CC(=O)N[C@@H](CC1=CC=CC=C1)COC(=O)[C@H](CC2=CC=CC=C2)NC(=O)C3=CC=CC=C3
Nring 3.0
Defined Bond Stereocenter Count 0.0