[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate

C22H21N3O5S — CID 51477019

IUPAC[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)Cc1csc(-c2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C22H21N3O5S/c1-14(20(27)25-22(28)23-2)29-19(26)12-16-13-31-21(24-16)15-7-6-10-18(11-15)30-17-8-4-3-5-9-17/h3-11,13-14H,12H2,1-2H3,(H2,23,25,27,28)/t14-/m0/s1
InChIKeyOSRPHNIKFOJPKF-AWEZNQCLSA-N
MW439.49 g/mol
LogP3.53
Rot. Bonds7

About [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate

[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate (PubChem CID 51477019) has the molecular formula C22H21N3O5S and a molecular weight of 439.49 g/mol. Its IUPAC name is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate.

Molecular Properties

Compound Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
PubChem CID51477019
Molecular FormulaC22H21N3O5S
Molecular Weight439.49 g/mol
Exact Mass439.12
IUPAC Name[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate
SMILESCNC(=O)NC(=O)[C@H](C)OC(=O)Cc1csc(-c2cccc(Oc3ccccc3)c2)n1
InChIInChI=1S/C22H21N3O5S/c1-14(20(27)25-22(28)23-2)29-19(26)12-16-13-31-21(24-16)15-7-6-10-18(11-15)30-17-8-4-3-5-9-17/h3-11,13-14H,12H2,1-2H3,(H2,23,25,27,28)/t14-/m0/s1
InChIKeyOSRPHNIKFOJPKF-AWEZNQCLSA-N
XLogP3.53
TPSA106.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.49
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[(2R)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9129884
[1-[4-(dimethylamino)anilino]-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55359013
[(2R)-1-(tert-butylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(4-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 8997652
[1-(cyclopropylamino)-1-oxopropan-2-yl] 2-[2-(3-chlorophenyl)-1,3-thiazol-4-yl]acetate
CID 18288385
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9309910
[1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-(3-chlorophenyl)-1,3-thiazole-4-carboxylate
CID 55393172
[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(2-phenyl-1,3-thiazol-4-yl)acetate
CID 55358875
[(2S)-1-(cyclopentylamino)-1-oxopropan-2-yl] 2-[2-(3-fluorophenyl)-1,3-thiazol-4-yl]acetate
CID 51874973
[(2S)-1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl] 2-[2-(3-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9309925
[(2S)-1-(cyclohexylcarbamoylamino)-1-oxopropan-2-yl] 2-(2-thiophen-3-yl-1,3-thiazol-4-yl)acetate
CID 9130241
[(2S)-1-(4-methylanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 8815667
[(2R)-1-(3-fluoroanilino)-1-oxopropan-2-yl] 2-[2-(4-methylphenyl)-1,3-thiazol-4-yl]acetate
CID 9307385

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
The IUPAC name of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate (CID 51477019) is [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate.
What is the SMILES notation for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
The canonical SMILES for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate is CNC(=O)NC(=O)[C@H](C)OC(=O)Cc1csc(-c2cccc(Oc3ccccc3)c2)n1.
What is the InChIKey of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
The InChIKey is OSRPHNIKFOJPKF-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H21N3O5S/c1-14(20(27)25-22(28)23-2)29-19(26)12-16-13-31-21(24-16)15-7-6-10-18(11-15)30-17-8-4-3-5-9-17/h3-11,13-14H,12H2,1-2H3,(H2,23,25,27,28)/t14-/m0/s1.
What are the key properties of [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate?
[(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate has a molecular weight of 439.49 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(methylcarbamoylamino)-1-oxopropan-2-yl] 2-[2-(3-phenoxyphenyl)-1,3-thiazol-4-yl]acetate is sourced from PubChem (CID 51477019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).