[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate

C22H24N2O3 — CID 7772708

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-4-15(2)20(18-10-6-5-7-11-18)22(26)27-16(3)21(25)24-19-12-8-9-17(13-19)14-23/h5-13,15-16,20H,4H2,1-3H3,(H,24,25)/t15-,16-,20+/m0/s1
InChIKeyQTUDCOPEPBQVAO-TWOQFEAHSA-N
MW364.45 g/mol
LogP4.26
Rot. Bonds7

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate (PubChem CID 7772708) has the molecular formula C22H24N2O3 and a molecular weight of 364.45 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
PubChem CID7772708
Molecular FormulaC22H24N2O3
Molecular Weight364.45 g/mol
Exact Mass364.18
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
SMILESCC[C@H](C)[C@@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1)c1ccccc1
InChIInChI=1S/C22H24N2O3/c1-4-15(2)20(18-10-6-5-7-11-18)22(26)27-16(3)21(25)24-19-12-8-9-17(13-19)14-23/h5-13,15-16,20H,4H2,1-3H3,(H,24,25)/t15-,16-,20+/m0/s1
InChIKeyQTUDCOPEPBQVAO-TWOQFEAHSA-N
XLogP4.26
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943
[2-(3-cyanoanilino)-2-oxoethyl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 7772994
[(2S)-1-oxo-1-(3-sulfamoylanilino)propan-2-yl] (2S,3R)-3-methyl-2-phenylpentanoate
CID 8970855
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 7842813
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
N-(3-cyanophenyl)-2-ethoxypropanamide
CID 43187565
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616983
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937732
N-(3-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187553
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7533554

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate (CID 7772708) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate is CC[C@H](C)[C@@H](C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1)c1ccccc1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate?
The InChIKey is QTUDCOPEPBQVAO-TWOQFEAHSA-N. The full InChI is InChI=1S/C22H24N2O3/c1-4-15(2)20(18-10-6-5-7-11-18)22(26)27-16(3)21(25)24-19-12-8-9-17(13-19)14-23/h5-13,15-16,20H,4H2,1-3H3,(H,24,25)/t15-,16-,20+/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate has a molecular weight of 364.45 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate is sourced from PubChem (CID 7772708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).