[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

C24H28N2O4 — CID 8729105

IUPAC[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1
InChIInChI=1S/C24H28N2O4/c1-3-9-21(18-10-5-4-6-11-18)25-23(28)17(2)30-24(29)19-12-7-13-20(16-19)26-15-8-14-22(26)27/h4-7,10-13,16-17,21H,3,8-9,14-15H2,1-2H3,(H,25,28)/t17-,21+/m0/s1
InChIKeyRUSOUERQWQZHJF-LAUBAEHRSA-N
MW408.50 g/mol
LogP4.02
Rot. Bonds8

About [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate

[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (PubChem CID 8729105) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
PubChem CID8729105
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Name[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
SMILESCCC[C@@H](NC(=O)[C@H](C)OC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1
InChIInChI=1S/C24H28N2O4/c1-3-9-21(18-10-5-4-6-11-18)25-23(28)17(2)30-24(29)19-12-7-13-20(16-19)26-15-8-14-22(26)27/h4-7,10-13,16-17,21H,3,8-9,14-15H2,1-2H3,(H,25,28)/t17-,21+/m0/s1
InChIKeyRUSOUERQWQZHJF-LAUBAEHRSA-N
XLogP4.02
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8729093
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[1-(2-fluoroanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 55403762
[2-oxo-2-[[(2S)-pentan-2-yl]amino]ethyl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727203
[1-(4-ethylphenyl)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46609915
[(2R)-1-oxo-1-[[(2R)-2-phenylpropyl]amino]propan-2-yl] 4-(2-oxopyrrolidin-1-yl)benzoate
CID 7952821
(3R)-3-[[3-(2-oxopyrrolidin-1-yl)benzoyl]amino]-3-phenylpropanoic acid
CID 51521923
[(2S)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727915
[1-[(2-cyano-3-methylbutan-2-yl)amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 46670091
[(2S)-1-[4-(butanoylamino)phenyl]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8728314
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 8727944
[(2R)-1-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-1-oxopropan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate
CID 11932534

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The IUPAC name of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate (CID 8729105) is [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate.
What is the SMILES notation for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The canonical SMILES for [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is CCC[C@@H](NC(=O)[C@H](C)OC(=O)c1cccc(N2CCCC2=O)c1)c1ccccc1.
What is the InChIKey of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
The InChIKey is RUSOUERQWQZHJF-LAUBAEHRSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-3-9-21(18-10-5-4-6-11-18)25-23(28)17(2)30-24(29)19-12-7-13-20(16-19)26-15-8-14-22(26)27/h4-7,10-13,16-17,21H,3,8-9,14-15H2,1-2H3,(H,25,28)/t17-,21+/m0/s1.
What are the key properties of [(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate?
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate has a molecular weight of 408.50 g/mol, XLogP of 4.02, 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-[[(1R)-1-phenylbutyl]amino]propan-2-yl] 3-(2-oxopyrrolidin-1-yl)benzoate is sourced from PubChem (CID 8729105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).