[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

C22H22N2O5 — CID 9473506

IUPAC[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(=O)NCCc1ccc(C(=O)[C@H](C)OC(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C22H22N2O5/c1-14(22(27)17-9-7-16(8-10-17)11-12-23-15(2)25)28-21(26)13-19-18-5-3-4-6-20(18)29-24-19/h3-10,14H,11-13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeySETGLADZTKSASH-AWEZNQCLSA-N
MW394.43 g/mol
LogP2.86
Rot. Bonds8

About [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate

[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (PubChem CID 9473506) has the molecular formula C22H22N2O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.

Molecular Properties

Compound Name[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
PubChem CID9473506
Molecular FormulaC22H22N2O5
Molecular Weight394.43 g/mol
Exact Mass394.15
IUPAC Name[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
SMILESCC(=O)NCCc1ccc(C(=O)[C@H](C)OC(=O)Cc2noc3ccccc23)cc1
InChIInChI=1S/C22H22N2O5/c1-14(22(27)17-9-7-16(8-10-17)11-12-23-15(2)25)28-21(26)13-19-18-5-3-4-6-20(18)29-24-19/h3-10,14H,11-13H2,1-2H3,(H,23,25)/t14-/m0/s1
InChIKeySETGLADZTKSASH-AWEZNQCLSA-N
XLogP2.86
TPSA98.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate with MolForge

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Related Compounds

[(2S)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984725
[(2R)-1-(dimethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985277
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984522
[(2S)-1-(4-fluoroanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984491
[(2R)-1-(3-acetylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8983290
[(2S)-1-(1,3-benzodioxol-5-ylmethylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984254
[(2S)-1-(naphthalen-1-ylamino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984432
[(2S)-1-oxo-1-[[(1S)-1-phenylbutyl]amino]propan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8985720
[(2S)-1-(3-methylanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8984347
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55424802
2-(1,2-benzoxazol-3-yl)-N-(4-butylphenyl)acetamide
CID 9206772
2-(1,2-benzoxazol-3-yl)-N-[4-(4-methoxyphenyl)butan-2-yl]acetamide
CID 51095203

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The IUPAC name of [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate (CID 9473506) is [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate.
What is the SMILES notation for [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The canonical SMILES for [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is CC(=O)NCCc1ccc(C(=O)[C@H](C)OC(=O)Cc2noc3ccccc23)cc1.
What is the InChIKey of [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
The InChIKey is SETGLADZTKSASH-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N2O5/c1-14(22(27)17-9-7-16(8-10-17)11-12-23-15(2)25)28-21(26)13-19-18-5-3-4-6-20(18)29-24-19/h3-10,14H,11-13H2,1-2H3,(H,23,25)/t14-/m0/s1.
What are the key properties of [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate?
[(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate has a molecular weight of 394.43 g/mol, XLogP of 2.86, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-(2-acetamidoethyl)phenyl]-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate is sourced from PubChem (CID 9473506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).