[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

C19H18N2O5S — CID 7836140

IUPAC[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C19H18N2O5S/c1-12(18(23)20-13-7-3-5-9-15(13)24-2)25-17(22)11-27-19-21-14-8-4-6-10-16(14)26-19/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyJCMBOWHJHVNEHK-LBPRGKRZSA-N
MW386.43 g/mol
LogP3.50
Rot. Bonds7

About [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate

[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (PubChem CID 7836140) has the molecular formula C19H18N2O5S and a molecular weight of 386.43 g/mol. Its IUPAC name is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.

Molecular Properties

Compound Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
PubChem CID7836140
Molecular FormulaC19H18N2O5S
Molecular Weight386.43 g/mol
Exact Mass386.09
IUPAC Name[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
SMILESCOc1ccccc1NC(=O)[C@H](C)OC(=O)CSc1nc2ccccc2o1
InChIInChI=1S/C19H18N2O5S/c1-12(18(23)20-13-7-3-5-9-15(13)24-2)25-17(22)11-27-19-21-14-8-4-6-10-16(14)26-19/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m0/s1
InChIKeyJCMBOWHJHVNEHK-LBPRGKRZSA-N
XLogP3.50
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.43
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-(2-butan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 42975849
[1-(4-methoxy-2-nitroanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 55422209
[(2S)-1-[(4-methoxyphenyl)methylamino]-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836106
[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836201
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 8888120
[(2R)-1-(benzylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836104
[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-naphthalen-2-ylsulfanylacetate
CID 7795730
[1-(2-methyl-6-propan-2-ylanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 46791341
[1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate
CID 42897910
[(2S)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836198
[(2S)-1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate
CID 7836119
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2-propan-2-yloxyphenyl)acetamide
CID 38114418

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The IUPAC name of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate (CID 7836140) is [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate.
What is the SMILES notation for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The canonical SMILES for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is COc1ccccc1NC(=O)[C@H](C)OC(=O)CSc1nc2ccccc2o1.
What is the InChIKey of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
The InChIKey is JCMBOWHJHVNEHK-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H18N2O5S/c1-12(18(23)20-13-7-3-5-9-15(13)24-2)25-17(22)11-27-19-21-14-8-4-6-10-16(14)26-19/h3-10,12H,11H2,1-2H3,(H,20,23)/t12-/m0/s1.
What are the key properties of [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate?
[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate has a molecular weight of 386.43 g/mol, XLogP of 3.50, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl] 2-(1,3-benzoxazol-2-ylsulfanyl)acetate is sourced from PubChem (CID 7836140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).