[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate

C20H19N3O4 — CID 7571922

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H19N3O4/c1-13(22-19(25)16-8-4-3-5-9-16)20(26)27-14(2)18(24)23-17-10-6-7-15(11-17)12-21/h3-11,13-14H,1-2H3,(H,22,25)(H,23,24)/t13-,14-/m0/s1
InChIKeyWBFXPSSLGQCUDP-KBPBESRZSA-N
MW365.39 g/mol
LogP2.25
Rot. Bonds6

About [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate (PubChem CID 7571922) has the molecular formula C20H19N3O4 and a molecular weight of 365.39 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
PubChem CID7571922
Molecular FormulaC20H19N3O4
Molecular Weight365.39 g/mol
Exact Mass365.14
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H19N3O4/c1-13(22-19(25)16-8-4-3-5-9-16)20(26)27-14(2)18(24)23-17-10-6-7-15(11-17)12-21/h3-11,13-14H,1-2H3,(H,22,25)(H,23,24)/t13-,14-/m0/s1
InChIKeyWBFXPSSLGQCUDP-KBPBESRZSA-N
XLogP2.25
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(3-methylbenzoyl)amino]propanoate
CID 8885418
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882467
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-[(4-tert-butylbenzoyl)amino]propanoate
CID 8882469
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 3-benzamidobutanoate
CID 46819586
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R)-3-methyl-2-(phenylcarbamoylamino)butanoate
CID 7616983
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 7842813
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2R,3S)-3-methyl-2-phenylpentanoate
CID 7772708
[1-(3-cyanoanilino)-1-oxopropan-2-yl] 2-[(4-fluorophenyl)sulfonylamino]propanoate
CID 42900322
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937732
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571934

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate (CID 7571922) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)O[C@@H](C)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
The InChIKey is WBFXPSSLGQCUDP-KBPBESRZSA-N. The full InChI is InChI=1S/C20H19N3O4/c1-13(22-19(25)16-8-4-3-5-9-16)20(26)27-14(2)18(24)23-17-10-6-7-15(11-17)12-21/h3-11,13-14H,1-2H3,(H,22,25)(H,23,24)/t13-,14-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate has a molecular weight of 365.39 g/mol, XLogP of 2.25, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate is sourced from PubChem (CID 7571922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).