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

C20H20N4O4 — CID 8937732

IUPAC[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H20N4O4/c1-13(18(25)23-16-9-5-8-15(10-16)12-21)28-19(26)17(24-20(22)27)11-14-6-3-2-4-7-14/h2-10,13,17H,11H2,1H3,(H,23,25)(H3,22,24,27)/t13-,17-/m0/s1
InChIKeyWGTKQWUOWRRRKV-GUYCJALGSA-N
MW380.40 g/mol
LogP1.71
Rot. Bonds7

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

[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (PubChem CID 8937732) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.

Molecular Properties

Compound Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
PubChem CID8937732
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC Name[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
SMILESC[C@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)Nc1cccc(C#N)c1
InChIInChI=1S/C20H20N4O4/c1-13(18(25)23-16-9-5-8-15(10-16)12-21)28-19(26)17(24-20(22)27)11-14-6-3-2-4-7-14/h2-10,13,17H,11H2,1H3,(H,23,25)(H3,22,24,27)/t13-,17-/m0/s1
InChIKeyWGTKQWUOWRRRKV-GUYCJALGSA-N
XLogP1.71
TPSA134.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937831
[(2R)-1-(3-cyanoanilino)-1-oxopropan-2-yl] 2,2-diphenylacetate
CID 7749943
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 7533554
N-(3-cyanophenyl)-2-phenylmethoxypropanamide
CID 43187553
[(2R)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8937727
[(2R)-1-(3-chloro-4-methoxyanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate
CID 8575384
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-benzamidopropanoate
CID 7571922
[(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,3S)-3-methyl-2-phenylpentanoate
CID 7772708
[1-(3-cyanoanilino)-1-oxopropan-2-yl] benzoate
CID 18777205
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (3S)-3-phenylbutanoate
CID 7227791
(2R)-N-(3-cyanophenyl)-2-(4-phenylmethoxyphenoxy)propanamide
CID 7950503

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The IUPAC name of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate (CID 8937732) is [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate.
What is the SMILES notation for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The canonical SMILES for [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate is C[C@H](OC(=O)[C@H](Cc1ccccc1)NC(N)=O)C(=O)Nc1cccc(C#N)c1.
What is the InChIKey of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
The InChIKey is WGTKQWUOWRRRKV-GUYCJALGSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-13(18(25)23-16-9-5-8-15(10-16)12-21)28-19(26)17(24-20(22)27)11-14-6-3-2-4-7-14/h2-10,13,17H,11H2,1H3,(H,23,25)(H3,22,24,27)/t13-,17-/m0/s1.
What are the key properties of [(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate?
[(2S)-1-(3-cyanoanilino)-1-oxopropan-2-yl] (2S)-2-(carbamoylamino)-3-phenylpropanoate has a molecular weight of 380.40 g/mol, XLogP of 1.71, 7 rotatable bonds, 3 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-(carbamoylamino)-3-phenylpropanoate is sourced from PubChem (CID 8937732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).