[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate

C21H21N3O4 — CID 7132731

IUPAC[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)O[C@H](C)C(=O)Nc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(21(27)24-18-11-7-6-10-17(18)13-22)28-20(26)12-19(23-15(2)25)16-8-4-3-5-9-16/h3-11,14,19H,12H2,1-2H3,(H,23,25)(H,24,27)/t14-,19+/m1/s1
InChIKeyDIJNLPOMBIZCAZ-KUHUBIRLSA-N
MW379.42 g/mol
LogP2.70
Rot. Bonds7

About [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate (PubChem CID 7132731) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
PubChem CID7132731
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)O[C@H](C)C(=O)Nc1ccccc1C#N)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(21(27)24-18-11-7-6-10-17(18)13-22)28-20(26)12-19(23-15(2)25)16-8-4-3-5-9-16/h3-11,14,19H,12H2,1-2H3,(H,23,25)(H,24,27)/t14-,19+/m1/s1
InChIKeyDIJNLPOMBIZCAZ-KUHUBIRLSA-N
XLogP2.70
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608185
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132754
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132755
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] propanoate
CID 7851291
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132745
[1-(2-cyanoanilino)-1-oxopropan-2-yl] 3-pyridin-3-ylbutanoate
CID 56806317
[(2S)-1-(2-benzoylhydrazinyl)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 8939651
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132735
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] 2-(2,6-dichlorophenyl)acetate
CID 8013529
[(2R)-1-(2,3-dichloroanilino)-1-oxopropan-2-yl] (3R)-3-[(2-chlorobenzoyl)amino]-3-phenylpropanoate
CID 2436379
[(2S)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821236

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate (CID 7132731) is [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](CC(=O)O[C@H](C)C(=O)Nc1ccccc1C#N)c1ccccc1.
What is the InChIKey of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
The InChIKey is DIJNLPOMBIZCAZ-KUHUBIRLSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(21(27)24-18-11-7-6-10-17(18)13-22)28-20(26)12-19(23-15(2)25)16-8-4-3-5-9-16/h3-11,14,19H,12H2,1-2H3,(H,23,25)(H,24,27)/t14-,19+/m1/s1.
What are the key properties of [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate has a molecular weight of 379.42 g/mol, XLogP of 2.70, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).