[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate

C21H21N3O4 — CID 7132754

IUPAC[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(21(27)24-18-10-8-16(13-22)9-11-18)28-20(26)12-19(23-15(2)25)17-6-4-3-5-7-17/h3-11,14,19H,12H2,1-2H3,(H,23,25)(H,24,27)/t14-,19-/m0/s1
InChIKeySIHFJJMBBFCPLY-LIRRHRJNSA-N
MW379.42 g/mol
LogP2.70
Rot. Bonds7

About [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate

[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate (PubChem CID 7132754) has the molecular formula C21H21N3O4 and a molecular weight of 379.42 g/mol. Its IUPAC name is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
PubChem CID7132754
Molecular FormulaC21H21N3O4
Molecular Weight379.42 g/mol
Exact Mass379.15
IUPAC Name[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
SMILESCC(=O)N[C@@H](CC(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccccc1
InChIInChI=1S/C21H21N3O4/c1-14(21(27)24-18-10-8-16(13-22)9-11-18)28-20(26)12-19(23-15(2)25)17-6-4-3-5-7-17/h3-11,14,19H,12H2,1-2H3,(H,23,25)(H,24,27)/t14-,19-/m0/s1
InChIKeySIHFJJMBBFCPLY-LIRRHRJNSA-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

Analyze [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate with MolForge

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Related Compounds

[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132755
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227867
[(2R)-1-(2-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132731
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-phenylacetate
CID 7874817
(4-cyanophenyl)methyl (3R)-3-acetamido-3-phenylpropanoate
CID 7132798
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 2-benzamidoacetate
CID 7783255
[(2R)-1-amino-1-oxopropan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132707
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[(2R)-1-(cyclopropylamino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate
CID 7132735
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848233
[(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] 4-methylpentanoate
CID 7848231
[(2R)-1-oxo-1-(2,3,4-trifluoroanilino)propan-2-yl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132745

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
The IUPAC name of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate (CID 7132754) is [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate is CC(=O)N[C@@H](CC(=O)O[C@@H](C)C(=O)Nc1ccc(C#N)cc1)c1ccccc1.
What is the InChIKey of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
The InChIKey is SIHFJJMBBFCPLY-LIRRHRJNSA-N. The full InChI is InChI=1S/C21H21N3O4/c1-14(21(27)24-18-10-8-16(13-22)9-11-18)28-20(26)12-19(23-15(2)25)17-6-4-3-5-7-17/h3-11,14,19H,12H2,1-2H3,(H,23,25)(H,24,27)/t14-,19-/m0/s1.
What are the key properties of [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate?
[(2S)-1-(4-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 [(2S)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-acetamido-3-phenylpropanoate is sourced from PubChem (CID 7132754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).