[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate

C26H25NO4 — CID 7203753

IUPAC[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C26H25NO4/c1-18(20-9-5-3-6-10-20)17-27-25(29)19(2)31-26(30)23-15-13-22(14-16-23)24(28)21-11-7-4-8-12-21/h3-16,18-19H,17H2,1-2H3,(H,27,29)/t18-,19+/m1/s1
InChIKeySPGBINXBPHFUBT-MOPGFXCFSA-N
MW415.49 g/mol
LogP4.38
Rot. Bonds8

About [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate (PubChem CID 7203753) has the molecular formula C26H25NO4 and a molecular weight of 415.49 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate
PubChem CID7203753
Molecular FormulaC26H25NO4
Molecular Weight415.49 g/mol
Exact Mass415.18
IUPAC Name[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate
SMILESC[C@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NC[C@@H](C)c1ccccc1
InChIInChI=1S/C26H25NO4/c1-18(20-9-5-3-6-10-20)17-27-25(29)19(2)31-26(30)23-15-13-22(14-16-23)24(28)21-11-7-4-8-12-21/h3-16,18-19H,17H2,1-2H3,(H,27,29)/t18-,19+/m1/s1
InChIKeySPGBINXBPHFUBT-MOPGFXCFSA-N
XLogP4.38
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxybenzoate
CID 7797799
[5-(4-benzoylbenzoyl)oxy-2,7-diphenyloctan-4-yl] 4-benzoylbenzoate
CID 70881821
[(2S)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2,2-diphenylacetate
CID 8578724
[(2R)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 8731678
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554229
[(2R)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-(5-methylpyrazol-1-yl)benzoate
CID 8554214
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952821
[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7211569
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 2-hydroxy-4-methylbenzoate
CID 7567707
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 2-[(R)-methylsulfinyl]benzoate
CID 11927333
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] quinoline-2-carboxylate
CID 7812636
[(2S)-1-[[(1S)-1-(4-fluorophenyl)ethyl]amino]-1-oxopropan-2-yl] 4-benzoylbenzoate
CID 7203923

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate (CID 7203753) is [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate is C[C@H](OC(=O)c1ccc(C(=O)c2ccccc2)cc1)C(=O)NC[C@@H](C)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate?
The InChIKey is SPGBINXBPHFUBT-MOPGFXCFSA-N. The full InChI is InChI=1S/C26H25NO4/c1-18(20-9-5-3-6-10-20)17-27-25(29)19(2)31-26(30)23-15-13-22(14-16-23)24(28)21-11-7-4-8-12-21/h3-16,18-19H,17H2,1-2H3,(H,27,29)/t18-,19+/m1/s1.
What are the key properties of [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate?
[(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate has a molecular weight of 415.49 g/mol, XLogP of 4.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-oxo-1-[[(2S)-2-phenylpropyl]amino]propan-2-yl] 4-benzoylbenzoate is sourced from PubChem (CID 7203753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).