[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate

C21H22N2O4 — CID 39967455

IUPAC[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(24)22-13-15-7-9-17(10-8-15)21(26)27-19(16-5-3-2-4-6-16)20(25)23-18-11-12-18/h2-10,18-19H,11-13H2,1H3,(H,22,24)(H,23,25)/t19-/m1/s1
InChIKeyUIYKDWQNXFIIQA-LJQANCHMSA-N
MW366.42 g/mol
LogP2.50
Rot. Bonds7

About [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate

[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate (PubChem CID 39967455) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate.

Molecular Properties

Compound Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate
PubChem CID39967455
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate
SMILESCC(=O)NCc1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1
InChIInChI=1S/C21H22N2O4/c1-14(24)22-13-15-7-9-17(10-8-15)21(26)27-19(16-5-3-2-4-6-16)20(25)23-18-11-12-18/h2-10,18-19H,11-13H2,1H3,(H,22,24)(H,23,25)/t19-/m1/s1
InChIKeyUIYKDWQNXFIIQA-LJQANCHMSA-N
XLogP2.50
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethylbenzoate
CID 18198888
[1-(cyclopentylamino)-1-oxopropan-2-yl] 4-(acetamidomethyl)benzoate
CID 18195613
(2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl) 4-(acetamidomethyl)benzoate
CID 18199550
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(trifluoromethyl)benzoate
CID 9415143
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 5-methylfuran-2-carboxylate
CID 46824904
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(ethylsulfamoyl)benzoate
CID 8641481
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 6-methylpyridine-3-carboxylate
CID 18149699
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-ethoxy-3-methoxybenzoate
CID 8600938
[(1S)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-ethylsulfanylbenzoate
CID 8722117
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] quinoxaline-6-carboxylate
CID 47009412
[2-(cyclopropylamino)-2-oxo-1-phenylethyl] 2-[(4-phenylbenzoyl)amino]acetate
CID 18286806
(2-amino-2-oxo-1-phenylethyl) 4-(2-acetamidoethyl)benzoate
CID 43040537

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate?
The IUPAC name of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate (CID 39967455) is [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate.
What is the SMILES notation for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate?
The canonical SMILES for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate is CC(=O)NCc1ccc(C(=O)O[C@@H](C(=O)NC2CC2)c2ccccc2)cc1.
What is the InChIKey of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate?
The InChIKey is UIYKDWQNXFIIQA-LJQANCHMSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-14(24)22-13-15-7-9-17(10-8-15)21(26)27-19(16-5-3-2-4-6-16)20(25)23-18-11-12-18/h2-10,18-19H,11-13H2,1H3,(H,22,24)(H,23,25)/t19-/m1/s1.
What are the key properties of [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate?
[(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate has a molecular weight of 366.42 g/mol, XLogP of 2.50, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(cyclopropylamino)-2-oxo-1-phenylethyl] 4-(acetamidomethyl)benzoate is sourced from PubChem (CID 39967455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).