[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

C21H21N3O5 — CID 8856985

IUPAC[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H21N3O5/c1-14(19(25)24-21(27)23-13-17-6-4-3-5-7-17)29-20(26)15(2)28-18-10-8-16(12-22)9-11-18/h3-11,14-15H,13H2,1-2H3,(H2,23,24,25,27)/t14-,15+/m0/s1
InChIKeyVHFAWPNVHCDAJU-LSDHHAIUSA-N
MW395.42 g/mol
LogP2.28
Rot. Bonds7

About [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate

[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (PubChem CID 8856985) has the molecular formula C21H21N3O5 and a molecular weight of 395.42 g/mol. Its IUPAC name is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.

Molecular Properties

Compound Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
PubChem CID8856985
Molecular FormulaC21H21N3O5
Molecular Weight395.42 g/mol
Exact Mass395.15
IUPAC Name[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
SMILESC[C@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)NC(=O)NCc1ccccc1
InChIInChI=1S/C21H21N3O5/c1-14(19(25)24-21(27)23-13-17-6-4-3-5-7-17)29-20(26)15(2)28-18-10-8-16(12-22)9-11-18/h3-11,14-15H,13H2,1-2H3,(H2,23,24,25,27)/t14-,15+/m0/s1
InChIKeyVHFAWPNVHCDAJU-LSDHHAIUSA-N
XLogP2.28
TPSA117.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.42
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[1-(benzylcarbamoylamino)-1-oxopropan-2-yl] 2-phenoxypropanoate
CID 55417062
[(2S)-1-oxo-1-(propan-2-ylcarbamoylamino)propan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8857080
[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl] (2S)-2-(4-cyanophenoxy)propanoate
CID 8855622
[(2R)-1-(ethylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791134
[(2R)-1-[(2-methoxyphenyl)methylamino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856174
[(2R)-1-(4-cyanoanilino)-1-oxopropan-2-yl] (2R)-2-phenoxypropanoate
CID 8791202
(2S)-N-(benzylcarbamoyl)-2-(2-chloro-4-cyanophenoxy)propanamide
CID 9384043
[(2R)-1-[benzyl(tert-butyl)amino]-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8856714
[(2S)-1-oxo-1-[[(1R)-1-phenylbutyl]amino]propan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 9487270
[(2S)-1-(2-fluoroanilino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 7983734
2-(4-cyanophenoxy)-N-[(4-propan-2-yloxyphenyl)methyl]propanamide
CID 134055001
[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate
CID 8855456

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The IUPAC name of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate (CID 8856985) is [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate.
What is the SMILES notation for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The canonical SMILES for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is C[C@H](OC(=O)[C@@H](C)Oc1ccc(C#N)cc1)C(=O)NC(=O)NCc1ccccc1.
What is the InChIKey of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
The InChIKey is VHFAWPNVHCDAJU-LSDHHAIUSA-N. The full InChI is InChI=1S/C21H21N3O5/c1-14(19(25)24-21(27)23-13-17-6-4-3-5-7-17)29-20(26)15(2)28-18-10-8-16(12-22)9-11-18/h3-11,14-15H,13H2,1-2H3,(H2,23,24,25,27)/t14-,15+/m0/s1.
What are the key properties of [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate?
[(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate has a molecular weight of 395.42 g/mol, XLogP of 2.28, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(benzylcarbamoylamino)-1-oxopropan-2-yl] (2R)-2-(4-cyanophenoxy)propanoate is sourced from PubChem (CID 8856985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).